CID 3050286

Methyl 1h-imidazole-1-heptanoate

Structural Information

Molecular Formula
C11H18N2O2
SMILES
COC(=O)CCCCCCN1C=CN=C1
InChI
InChI=1S/C11H18N2O2/c1-15-11(14)6-4-2-3-5-8-13-9-7-12-10-13/h7,9-10H,2-6,8H2,1H3
InChIKey
DEXZIFVYYLEWAJ-UHFFFAOYSA-N
Compound name
methyl 7-imidazol-1-ylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

210.13683 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.14411 149.6
[M+Na]+ 233.12605 156.0
[M-H]- 209.12955 149.8
[M+NH4]+ 228.17065 167.3
[M+K]+ 249.09999 154.6
[M+H-H2O]+ 193.13409 141.6
[M+HCOO]- 255.13503 171.2
[M+CH3COO]- 269.15068 186.1
[M+Na-2H]- 231.11150 153.0
[M]+ 210.13628 153.3
[M]- 210.13738 153.3
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