CID 8483

4-acetamidobenzenesulfonic acid

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChIKey
ZQPVMSLLKQTRMG-UHFFFAOYSA-N
Compound name
4-acetamidobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

334
Patents

215.02522 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 142.1
[M+Na]+ 238.01444 150.0
[M-H]- 214.01794 144.9
[M+NH4]+ 233.05904 160.0
[M+K]+ 253.98838 147.3
[M+H-H2O]+ 198.02248 136.5
[M+HCOO]- 260.02342 159.9
[M+CH3COO]- 274.03907 181.8
[M+Na-2H]- 235.99989 146.6
[M]+ 215.02467 143.8
[M]- 215.02577 143.8
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