CID 165948405

4-methylpentan-2-yl 5-cyano-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C12H16N2O2
SMILES
CC(C)CC(C)OC(=O)C1=CC=C(N1)C#N
InChI
InChI=1S/C12H16N2O2/c1-8(2)6-9(3)16-12(15)11-5-4-10(7-13)14-11/h4-5,8-9,14H,6H2,1-3H3
InChIKey
BSROFZSKHPNYRR-UHFFFAOYSA-N
Compound name
4-methylpentan-2-yl 5-cyano-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.12119 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 152.7
[M+Na]+ 243.110408 160.6
[M-H]- 219.113914 153.1
[M+NH4]+ 238.155013 168.8
[M+K]+ 259.084348 158.2
[M+H-H2O]+ 203.118450 139.3
[M+HCOO]- 265.119391 168.5
[M+CH3COO]- 279.135041 199.4
[M+Na-2H]- 241.095856 152.2
[M]+ 220.12064142 148.2
[M]- 220.12173858 148.2
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

No patent data available for this compound.