CID 4059895

1-(4-chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid

Structural Information

Molecular Formula
C19H18ClNO3
SMILES
CC1=C(C2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
InChI
InChI=1S/C19H18ClNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKey
ZCEPWIDYPWMCOY-UHFFFAOYSA-N
Compound name
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

32
Patents

343.09753 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10481 179.0
[M+Na]+ 366.08675 190.3
[M-H]- 342.09025 185.1
[M+NH4]+ 361.13135 194.7
[M+K]+ 382.06069 183.7
[M+H-H2O]+ 326.09479 171.9
[M+HCOO]- 388.09573 195.9
[M+CH3COO]- 402.11138 210.0
[M+Na-2H]- 364.07220 180.1
[M]+ 343.09698 186.6
[M]- 343.09808 186.6
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