CID 130046727

8-chloroindolizine-2-carboxylic acid

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
C1=CN2C=C(C=C2C(=C1)Cl)C(=O)O
InChI
InChI=1S/C9H6ClNO2/c10-7-2-1-3-11-5-6(9(12)13)4-8(7)11/h1-5H,(H,12,13)
InChIKey
AYNHSPFBVUZHEF-UHFFFAOYSA-N
Compound name
8-chloroindolizine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

195.00871 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.015986 135.4
[M+Na]+ 217.997928 147.4
[M-H]- 194.001434 138.3
[M+NH4]+ 213.042533 156.9
[M+K]+ 233.971868 142.7
[M+H-H2O]+ 178.005970 130.5
[M+HCOO]- 240.006911 154.3
[M+CH3COO]- 254.022561 178.6
[M+Na-2H]- 215.983376 141.7
[M]+ 195.00816142 139.2
[M]- 195.00925858 139.2
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