CID 53799399

Ns00121311

Structural Information

Molecular Formula
C17H18N4O3S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(C3=CC=CC=C3)N=O)N=C1N
InChI
InChI=1S/C17H18N4O3S/c1-11(2)25(23,24)21-15-10-13(8-9-14(15)19-17(21)18)16(20-22)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H2,18,19)
InChIKey
FHIUBPFXIOFAQW-UHFFFAOYSA-N
Compound name
6-[nitroso(phenyl)methyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

358.10995 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.117226 182.8
[M+Na]+ 381.099168 192.0
[M-H]- 357.102674 189.9
[M+NH4]+ 376.143773 196.1
[M+K]+ 397.073108 187.8
[M+H-H2O]+ 341.107210 174.6
[M+HCOO]- 403.108151 200.9
[M+CH3COO]- 417.123801 218.6
[M+Na-2H]- 379.084616 185.9
[M]+ 358.10940142 188.4
[M]- 358.11049858 188.4
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

patents stripe