CID 3159706

5-chloro-3-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
CC1=C(NC2=C1C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H8ClNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKey
LSDWHXDEMCMQHP-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

209.02435 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 140.3
[M+Na]+ 232.01357 152.3
[M-H]- 208.01707 142.1
[M+NH4]+ 227.05817 160.9
[M+K]+ 247.98751 146.5
[M+H-H2O]+ 192.02161 135.9
[M+HCOO]- 254.02255 157.3
[M+CH3COO]- 268.03820 180.3
[M+Na-2H]- 229.99902 144.9
[M]+ 209.02380 143.1
[M]- 209.02490 143.1
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