CID 931711

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

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
CN1C2=C(C=C(C=C2)Cl)C=C1C(=O)O
InChI
InChI=1S/C10H8ClNO2/c1-12-8-3-2-7(11)4-6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
UTJVSPKRDDKHND-UHFFFAOYSA-N
Compound name
5-chloro-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

109
Patents

209.02435 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 139.8
[M+Na]+ 232.01357 152.2
[M-H]- 208.01707 142.9
[M+NH4]+ 227.05817 161.1
[M+K]+ 247.98751 147.3
[M+H-H2O]+ 192.02161 135.0
[M+HCOO]- 254.02255 158.3
[M+CH3COO]- 268.03820 182.8
[M+Na-2H]- 229.99902 144.9
[M]+ 209.02380 144.4
[M]- 209.02490 144.4
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