CID 3019416

93805-05-1

Structural Information

Molecular Formula
C10H9NO3S
SMILES
CC1=NC2=C(C=C1)C=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C10H9NO3S/c1-7-2-3-8-6-9(15(12,13)14)4-5-10(8)11-7/h2-6H,1H3,(H,12,13,14)
InChIKey
WTVFVAWTGKJRPC-UHFFFAOYSA-N
Compound name
2-methylquinoline-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

223.03032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03760 144.0
[M+Na]+ 246.01954 154.6
[M-H]- 222.02304 146.8
[M+NH4]+ 241.06414 162.2
[M+K]+ 261.99348 150.6
[M+H-H2O]+ 206.02758 138.3
[M+HCOO]- 268.02852 159.6
[M+CH3COO]- 282.04417 182.9
[M+Na-2H]- 244.00499 151.0
[M]+ 223.02977 147.2
[M]- 223.03087 147.2
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