CID 11949596

Thiobenzamide s,s-dioxide

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1=CC=C(C=C1)C(=N)S(=O)O
InChI
InChI=1S/C7H7NO2S/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8H,(H,9,10)
InChIKey
ORSHHVSNTCGXQZ-UHFFFAOYSA-N
Compound name
imino(phenyl)methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

169.01974 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 132.0
[M+Na]+ 192.00896 139.0
[M-H]- 168.01246 134.6
[M+NH4]+ 187.05356 151.6
[M+K]+ 207.98290 136.2
[M+H-H2O]+ 152.01700 126.4
[M+HCOO]- 214.01794 150.1
[M+CH3COO]- 228.03359 174.7
[M+Na-2H]- 189.99441 135.5
[M]+ 169.01919 130.8
[M]- 169.02029 130.8
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