CID 6365633

Ethyl urocanate

Structural Information

Molecular Formula
C8H10N2O2
SMILES
CCOC(=O)/C=C/C1=CN=CN1
InChI
InChI=1S/C8H10N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h3-6H,2H2,1H3,(H,9,10)/b4-3+
InChIKey
HPMLGOFBKNGJAM-ONEGZZNKSA-N
Compound name
ethyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6351
Patents

166.07423 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.081506 135.7
[M+Na]+ 189.063448 143.4
[M-H]- 165.066954 135.1
[M+NH4]+ 184.108053 154.5
[M+K]+ 205.037388 141.2
[M+H-H2O]+ 149.071490 128.6
[M+HCOO]- 211.072431 157.0
[M+CH3COO]- 225.088081 172.9
[M+Na-2H]- 187.048896 140.2
[M]+ 166.07368142 135.7
[M]- 166.07477858 135.7
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.