CID 412150

4-(acetylamino)benzenesulfinic acid

Structural Information

Molecular Formula
C8H9NO3S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)O
InChI
InChI=1S/C8H9NO3S/c1-6(10)9-7-2-4-8(5-3-7)13(11)12/h2-5H,1H3,(H,9,10)(H,11,12)
InChIKey
YDQNDKBOOVXRTL-UHFFFAOYSA-N
Compound name
4-acetamidobenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

199.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 139.2
[M+Na]+ 222.01954 146.4
[M-H]- 198.02304 141.9
[M+NH4]+ 217.06414 157.8
[M+K]+ 237.99348 143.9
[M+H-H2O]+ 182.02758 133.3
[M+HCOO]- 244.02852 157.1
[M+CH3COO]- 258.04417 181.1
[M+Na-2H]- 220.00499 141.6
[M]+ 199.02977 140.1
[M]- 199.03087 140.1
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