CID 643372

Methyl 2-chloro-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C6H6ClNO2
SMILES
COC(=O)C1=C(NC=C1)Cl
InChI
InChI=1S/C6H6ClNO2/c1-10-6(9)4-2-3-8-5(4)7/h2-3,8H,1H3
InChIKey
JJYROUBBPPVBNV-UHFFFAOYSA-N
Compound name
methyl 2-chloro-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

159.00871 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01599 128.7
[M+Na]+ 181.99793 138.5
[M-H]- 158.00143 130.0
[M+NH4]+ 177.04253 150.3
[M+K]+ 197.97187 135.5
[M+H-H2O]+ 142.00597 123.9
[M+HCOO]- 204.00691 147.2
[M+CH3COO]- 218.02256 170.6
[M+Na-2H]- 179.98338 133.2
[M]+ 159.00816 130.4
[M]- 159.00926 130.4
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