CID 7130842

4-chloro-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H4ClNO2
SMILES
C1=C(NC=C1Cl)C(=O)O
InChI
InChI=1S/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKey
YOTWVAYGATYZPA-UHFFFAOYSA-N
Compound name
4-chloro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

81
Patents

144.99306 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.00034 124.5
[M+Na]+ 167.98228 134.2
[M-H]- 143.98578 124.6
[M+NH4]+ 163.02688 145.8
[M+K]+ 183.95622 130.5
[M+H-H2O]+ 127.99032 120.1
[M+HCOO]- 189.99126 141.7
[M+CH3COO]- 204.00691 165.7
[M+Na-2H]- 165.96773 129.0
[M]+ 144.99251 124.0
[M]- 144.99361 124.0
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