CID 105603

67786-12-3

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CC1=CC2=C(N1)C=CC(=C2)S(=O)(=O)O
InChI
InChI=1S/C9H9NO3S/c1-6-4-7-5-8(14(11,12)13)2-3-9(7)10-6/h2-5,10H,1H3,(H,11,12,13)
InChIKey
OOHJCZBVOJRQOV-UHFFFAOYSA-N
Compound name
2-methyl-1H-indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

211.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 142.1
[M+Na]+ 234.019538 153.9
[M-H]- 210.023044 144.2
[M+NH4]+ 229.064143 162.2
[M+K]+ 249.993478 149.3
[M+H-H2O]+ 194.027580 137.7
[M+HCOO]- 256.028521 158.8
[M+CH3COO]- 270.044171 177.0
[M+Na-2H]- 232.004986 147.4
[M]+ 211.02977142 145.5
[M]- 211.03086858 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe