CID 119744

Benzenesulfonic acid, 4-amino-2,5-dimethyl-

Structural Information

Molecular Formula
C8H11NO3S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)C)N
InChI
InChI=1S/C8H11NO3S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKey
QTYQPEBQHHUSIK-UHFFFAOYSA-N
Compound name
4-amino-2,5-dimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

93
Patents

201.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.053236 139.2
[M+Na]+ 224.035178 149.0
[M-H]- 200.038684 142.1
[M+NH4]+ 219.079783 158.2
[M+K]+ 240.009118 145.5
[M+H-H2O]+ 184.043220 134.1
[M+HCOO]- 246.044161 156.9
[M+CH3COO]- 260.059811 182.2
[M+Na-2H]- 222.020626 142.2
[M]+ 201.04541142 140.7
[M]- 201.04650858 140.7
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