CID 33517

Brn 0493569

Structural Information

Molecular Formula
C18H14ClNO3
SMILES
CC1=C(N2C=CC=CC2=C1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C18H14ClNO3/c1-11-15(10-16(21)22)20-9-3-2-4-14(20)17(11)18(23)12-5-7-13(19)8-6-12/h2-9H,10H2,1H3,(H,21,22)
InChIKey
PUHSQOUMNBLEEC-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorobenzoyl)-2-methylindolizin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06622 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07350 173.0
[M+Na]+ 350.05544 183.8
[M-H]- 326.05894 179.1
[M+NH4]+ 345.10004 189.0
[M+K]+ 366.02938 177.4
[M+H-H2O]+ 310.06348 166.2
[M+HCOO]- 372.06442 189.6
[M+CH3COO]- 386.08007 206.0
[M+Na-2H]- 348.04089 174.3
[M]+ 327.06567 178.7
[M]- 327.06677 178.7
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.