PubChemLite - Schembl1367926 (C16H18Cl2N6O3)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@@H]([C@H]1NC2=C(C(=NC(=N2)N)Cl)N=NC3=CC=C(C=C3)Cl)O)O)CO

InChI

InChI=1S/C16H18Cl2N6O3/c17-8-1-3-9(4-2-8)23-24-11-14(18)21-16(19)22-15(11)20-10-5-7(6-25)12(26)13(10)27/h1-4,7,10,12-13,25-27H,5-6H2,(H3,19,20,21,22)/t7-,10-,12-,13+/m0/s1

InChIKey

HMEOSZGCUCUNBA-CETXONJKSA-N

Compound name

(1S,2R,3S,5S)-3-[[2-amino-6-chloro-5-[(4-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	413.08904	194.0
[M+Na]+	435.07098	202.0
[M-H]-	411.07448	199.8
[M+NH4]+	430.11558	203.4
[M+K]+	451.04492	195.5
[M+H-H2O]+	395.07902	185.4
[M+HCOO]-	457.07996	207.3
[M+CH3COO]-	471.09561	229.1
[M+Na-2H]-	433.05643	193.7
[M]+	412.08121	194.7
[M]-	412.08231	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.08904

194.0

[M+Na]+

435.07098

202.0

[M-H]-

411.07448

199.8

[M+NH4]+

430.11558

203.4

[M+K]+

451.04492

195.5

[M+H-H2O]+

395.07902

185.4

[M+HCOO]-

457.07996

207.3

[M+CH3COO]-

471.09561

229.1

[M+Na-2H]-

433.05643

193.7

[M]+

412.08121

194.7

[M]-

412.08231

194.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl1367926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe