CID 71692389

4-cyano-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H6N2O2
SMILES
CN1C=C(C=C1C(=O)O)C#N
InChI
InChI=1S/C7H6N2O2/c1-9-4-5(3-8)2-6(9)7(10)11/h2,4H,1H3,(H,10,11)
InChIKey
LLTHJWLVXXYIQH-UHFFFAOYSA-N
Compound name
4-cyano-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

150.04292 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.05020 129.3
[M+Na]+ 173.03214 140.3
[M-H]- 149.03564 130.6
[M+NH4]+ 168.07674 148.3
[M+K]+ 189.00608 138.3
[M+H-H2O]+ 133.04018 116.9
[M+HCOO]- 195.04112 148.4
[M+CH3COO]- 209.05677 186.0
[M+Na-2H]- 171.01759 132.9
[M]+ 150.04237 124.8
[M]- 150.04347 124.8
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