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]+ 221.12847 152.7
[M+Na]+ 243.11041 160.6
[M-H]- 219.11391 153.1
[M+NH4]+ 238.15501 168.8
[M+K]+ 259.08435 158.2
[M+H-H2O]+ 203.11845 139.3
[M+HCOO]- 265.11939 168.5
[M+CH3COO]- 279.13504 199.4
[M+Na-2H]- 241.09586 152.2
[M]+ 220.12064 148.2
[M]- 220.12174 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.