CID 101352

N,n-bis(2-cyanoethyl)benzenesulfonamide

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N(CCC#N)CCC#N
InChI
InChI=1S/C12H13N3O2S/c13-8-4-10-15(11-5-9-14)18(16,17)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
InChIKey
TWWXYDFCSCFLHT-UHFFFAOYSA-N
Compound name
N,N-bis(2-cyanoethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

263.07285 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 178.0
[M+Na]+ 286.06207 186.6
[M-H]- 262.06557 182.6
[M+NH4]+ 281.10667 189.2
[M+K]+ 302.03601 184.2
[M+H-H2O]+ 246.07011 162.1
[M+HCOO]- 308.07105 187.0
[M+CH3COO]- 322.08670 224.7
[M+Na-2H]- 284.04752 178.2
[M]+ 263.07230 172.4
[M]- 263.07340 172.4
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