CID 205982

34402-78-3

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC1=CNC(=C1)C(=O)OC
InChI
InChI=1S/C7H9NO2/c1-5-3-6(8-4-5)7(9)10-2/h3-4,8H,1-2H3
InChIKey
BMCUQYLZVGVDCW-UHFFFAOYSA-N
Compound name
methyl 4-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

65
Patents

139.06332 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 127.1
[M+Na]+ 162.05254 135.9
[M-H]- 138.05604 128.6
[M+NH4]+ 157.09714 148.8
[M+K]+ 178.02648 134.7
[M+H-H2O]+ 122.06058 121.6
[M+HCOO]- 184.06152 150.0
[M+CH3COO]- 198.07717 169.8
[M+Na-2H]- 160.03799 131.7
[M]+ 139.06277 127.5
[M]- 139.06387 127.5
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