CID 80961

6471-78-9

Structural Information

Molecular Formula
C8H11NO4S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)OC)N
InChI
InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKey
JBAVAJIXZVRJHT-UHFFFAOYSA-N
Compound name
4-amino-5-methoxy-2-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

602
Patents

217.04088 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04816 142.3
[M+Na]+ 240.03010 151.9
[M-H]- 216.03360 145.2
[M+NH4]+ 235.07470 160.6
[M+K]+ 256.00404 149.0
[M+H-H2O]+ 200.03814 137.0
[M+HCOO]- 262.03908 160.2
[M+CH3COO]- 276.05473 184.5
[M+Na-2H]- 238.01555 145.6
[M]+ 217.04033 145.2
[M]- 217.04143 145.2
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