CID 61696040

2-(4-aminobenzenesulfonyl)propanenitrile

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
CC(C#N)S(=O)(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C9H10N2O2S/c1-7(6-10)14(12,13)9-4-2-8(11)3-5-9/h2-5,7H,11H2,1H3
InChIKey
QMDHJSJFUGTBQW-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)sulfonylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.0463 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05358 153.9
[M+Na]+ 233.03552 163.8
[M-H]- 209.03902 157.6
[M+NH4]+ 228.08012 170.8
[M+K]+ 249.00946 161.0
[M+H-H2O]+ 193.04356 141.7
[M+HCOO]- 255.04450 168.2
[M+CH3COO]- 269.06015 197.1
[M+Na-2H]- 231.02097 156.1
[M]+ 210.04575 149.5
[M]- 210.04685 149.5
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.