CID 397054

Nsc704336

Structural Information

Molecular Formula
C15H13ClN4O3S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC3=CC=CC=C3C(=O)N2N
InChI
InChI=1S/C15H13ClN4O3S2/c1-8-6-13(12(24)7-10(8)16)25(22,23)19-15-18-11-5-3-2-4-9(11)14(21)20(15)17/h2-7,24H,17H2,1H3,(H,18,19)
InChIKey
IAVLNAGDEVLRNT-UHFFFAOYSA-N
Compound name
N-(3-amino-4-oxoquinazolin-2-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.01175 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01903 185.3
[M+Na]+ 419.00097 197.1
[M-H]- 395.00447 190.5
[M+NH4]+ 414.04557 196.1
[M+K]+ 434.97491 188.6
[M+H-H2O]+ 379.00901 178.4
[M+HCOO]- 441.00995 192.0
[M+CH3COO]- 455.02560 220.9
[M+Na-2H]- 416.98642 189.3
[M]+ 396.01120 191.0
[M]- 396.01230 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.