CID 126455840

2098346-67-7

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CC1=C2C(=CNC2=C(C=C1)NS(=O)(=O)C3=CC=C(C=C3)CN)C#N
InChI
InChI=1S/C17H16N4O2S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,8,18H2,1H3
InChIKey
YYJILEGPDDMZAV-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

340.0994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.106676 192.8
[M+Na]+ 363.088618 204.5
[M-H]- 339.092124 196.9
[M+NH4]+ 358.133223 205.4
[M+K]+ 379.062558 196.5
[M+H-H2O]+ 323.096660 178.9
[M+HCOO]- 385.097601 206.7
[M+CH3COO]- 399.113251 219.8
[M+Na-2H]- 361.074066 194.3
[M]+ 340.09885142 189.2
[M]- 340.09994858 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe