CID 393938

Nsc696910

Structural Information

Molecular Formula
C15H13ClFN3O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NCC3=C(N2)C=CC=C3F
InChI
InChI=1S/C15H13ClFN3O2S2/c1-8-5-14(13(23)6-10(8)16)24(21,22)20-15-18-7-9-11(17)3-2-4-12(9)19-15/h2-6,23H,7H2,1H3,(H2,18,19,20)
InChIKey
ZRAASOQUDUYBQO-UHFFFAOYSA-N
Compound name
4-chloro-N-(5-fluoro-1,4-dihydroquinazolin-2-yl)-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.01218 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.01946 179.2
[M+Na]+ 408.00140 190.1
[M-H]- 384.00490 181.7
[M+NH4]+ 403.04600 190.5
[M+K]+ 423.97534 181.0
[M+H-H2O]+ 368.00944 172.1
[M+HCOO]- 430.01038 181.7
[M+CH3COO]- 444.02603 188.3
[M+Na-2H]- 405.98685 182.1
[M]+ 385.01163 181.6
[M]- 385.01273 181.6
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.