PubChemLite - Nsc697784 (C15H11ClN4O3S2)

Structural Information

Molecular Formula

SMILES

CSC1=NC2=C(C(N3C4=CC5=C(C=C4N=C3S2)OCCO5)O)C(=N1)Cl

InChI

InChI=1S/C15H11ClN4O3S2/c1-24-14-18-11(16)10-12(19-14)25-15-17-6-4-8-9(23-3-2-22-8)5-7(6)20(15)13(10)21/h4-5,13,21H,2-3H2,1H3

InChIKey

MXLUJTLTXGBJCS-UHFFFAOYSA-N

Compound name

19-chloro-17-methylsulfanyl-5,8-dioxa-14-thia-1,12,16,18-tetrazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),10,12,15(20),16,18-heptaen-21-ol

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]+	395.00340	176.9
[M+Na]+	416.98534	191.0
[M-H]-	392.98884	179.6
[M+NH4]+	412.02994	188.3
[M+K]+	432.95928	186.6
[M+H-H2O]+	376.99338	171.9
[M+HCOO]-	438.99432	175.3
[M+CH3COO]-	453.00997	186.9
[M+Na-2H]-	414.97079	181.4
[M]+	393.99557	185.7
[M]-	393.99667	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.00340

176.9

[M+Na]+

416.98534

191.0

[M-H]-

392.98884

179.6

[M+NH4]+

412.02994

188.3

[M+K]+

432.95928

186.6

[M+H-H2O]+

376.99338

171.9

[M+HCOO]-

438.99432

175.3

[M+CH3COO]-

453.00997

186.9

[M+Na-2H]-

414.97079

181.4

[M]+

393.99557

185.7

[M]-

393.99667

185.7

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

Nsc697784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe