CID 97449

64415-13-0

Structural Information

Molecular Formula
C9H10ClN3O2S
SMILES
C1=CC(=C(C=C1S(=O)(=O)NCCC#N)N)Cl
InChI
InChI=1S/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2
InChIKey
DNMYCTLTLUHRRT-UHFFFAOYSA-N
Compound name
3-amino-4-chloro-N-(2-cyanoethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

259.01822 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.02550 163.1
[M+Na]+ 282.00744 173.6
[M-H]- 258.01094 166.8
[M+NH4]+ 277.05204 178.9
[M+K]+ 297.98138 168.9
[M+H-H2O]+ 242.01548 151.6
[M+HCOO]- 304.01642 175.0
[M+CH3COO]- 318.03207 205.4
[M+Na-2H]- 279.99289 165.6
[M]+ 259.01767 160.5
[M]- 259.01877 160.5
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