CID 5281163

Ethyl tiglate

Structural Information

Molecular Formula
C7H12O2
SMILES
CCOC(=O)/C(=C/C)/C
InChI
InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
InChIKey
OAPHLAAOJMTMLY-GQCTYLIASA-N
Compound name
ethyl (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

2148
Patents

128.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.9
[M+Na]+ 151.07294 134.1
[M-H]- 127.07644 127.4
[M+NH4]+ 146.11754 149.3
[M+K]+ 167.04688 134.4
[M+H-H2O]+ 111.08098 122.7
[M+HCOO]- 173.08192 149.4
[M+CH3COO]- 187.09757 172.7
[M+Na-2H]- 149.05839 131.2
[M]+ 128.08317 128.7
[M]- 128.08427 128.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe