CID 213220

Ru 4478

Structural Information

Molecular Formula
C20H19NO4
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(N(C3=C2C=CC(=C3)OC)CC(=O)O)C
InChI
InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)19-13(2)21(11-18(22)23)17-10-15(25-3)8-9-16(17)19/h4-10H,11H2,1-3H3,(H,22,23)
InChIKey
UJYPOZBCLOBLQK-UHFFFAOYSA-N
Compound name
2-[6-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1314 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13868 178.4
[M+Na]+ 360.12062 188.1
[M-H]- 336.12412 184.7
[M+NH4]+ 355.16522 193.2
[M+K]+ 376.09456 183.7
[M+H-H2O]+ 320.12866 170.7
[M+HCOO]- 382.12960 198.9
[M+CH3COO]- 396.14525 211.8
[M+Na-2H]- 358.10607 178.5
[M]+ 337.13085 184.3
[M]- 337.13195 184.3
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