CID 37155

Brn 0447164

Structural Information

Molecular Formula
C19H16ClNO4
SMILES
CC1=C(N2C=CC=C(C2=C1CC(=O)O)OC)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H16ClNO4/c1-11-14(10-16(22)23)18-15(25-2)4-3-9-21(18)17(11)19(24)12-5-7-13(20)8-6-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKey
BVWKNQGEDUMEON-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorobenzoyl)-8-methoxy-2-methylindolizin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.07678 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.084056 180.0
[M+Na]+ 380.065998 191.0
[M-H]- 356.069504 186.4
[M+NH4]+ 375.110603 194.9
[M+K]+ 396.039938 185.2
[M+H-H2O]+ 340.074040 173.1
[M+HCOO]- 402.074981 196.4
[M+CH3COO]- 416.090631 212.4
[M+Na-2H]- 378.051446 180.2
[M]+ 357.07623142 187.9
[M]- 357.07732858 187.9
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

No patent data available for this compound.