PubChemLite - 132149-53-2 (C13H14ClN5O6)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CN1[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H14ClN5O6/c1-6-15-10(19(23)24)4-17(6)8-2-11(25-9(8)5-20)18-3-7(14)12(21)16-13(18)22/h3-4,8-9,11,20H,2,5H2,1H3,(H,16,21,22)/t8-,9+,11+/m0/s1

InChIKey

SVZJGTXQXLFMNW-IQJOONFLSA-N

Compound name

5-chloro-1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	372.07054	181.0
[M+Na]+	394.05248	189.7
[M-H]-	370.05598	185.6
[M+NH4]+	389.09708	188.6
[M+K]+	410.02642	181.4
[M+H-H2O]+	354.06052	177.0
[M+HCOO]-	416.06146	193.4
[M+CH3COO]-	430.07711	202.8
[M+Na-2H]-	392.03793	181.7
[M]+	371.06271	181.6
[M]-	371.06381	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.07054

181.0

[M+Na]+

394.05248

189.7

[M-H]-

370.05598

185.6

[M+NH4]+

389.09708

188.6

[M+K]+

410.02642

181.4

[M+H-H2O]+

354.06052

177.0

[M+HCOO]-

416.06146

193.4

[M+CH3COO]-

430.07711

202.8

[M+Na-2H]-

392.03793

181.7

[M]+

371.06271

181.6

[M]-

371.06381

181.6

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

132149-53-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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