CID 130891195

4-[imino(methyl)oxo-lambda6-sulfanyl]benzoic acid

Structural Information

Molecular Formula
C8H9NO3S
SMILES
CS(=N)(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C8H9NO3S/c1-13(9,12)7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey
UDPMVJKKFIJWAN-UHFFFAOYSA-N
Compound name
4-(methylsulfonimidoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

199.03032 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 138.7
[M+Na]+ 222.01954 146.8
[M-H]- 198.02304 141.5
[M+NH4]+ 217.06414 157.3
[M+K]+ 237.99348 143.5
[M+H-H2O]+ 182.02758 133.3
[M+HCOO]- 244.02852 156.2
[M+CH3COO]- 258.04417 180.3
[M+Na-2H]- 220.00499 143.0
[M]+ 199.02977 139.1
[M]- 199.03087 139.1
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

patents stripe