CID 105603

1h-indole-5-sulfonic acid, 2-methyl-

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

19
Patents

211.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 142.1
[M+Na]+ 234.01954 153.9
[M-H]- 210.02304 144.2
[M+NH4]+ 229.06414 162.2
[M+K]+ 249.99348 149.3
[M+H-H2O]+ 194.02758 137.7
[M+HCOO]- 256.02852 158.8
[M+CH3COO]- 270.04417 177.0
[M+Na-2H]- 232.00499 147.4
[M]+ 211.02977 145.5
[M]- 211.03087 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