CID 6442664

2-methyl-cis-dienelactone

Structural Information

Molecular Formula
C7H6O4
SMILES
CC1=C/C(=C\C(=O)O)/OC1=O
InChI
InChI=1S/C7H6O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2-3H,1H3,(H,8,9)/b5-3+
InChIKey
HXXINAAENBITMD-HWKANZROSA-N
Compound name
(2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

154.02661 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03389 126.8
[M+Na]+ 177.01583 135.9
[M-H]- 153.01933 130.3
[M+NH4]+ 172.06043 147.8
[M+K]+ 192.98977 135.5
[M+H-H2O]+ 137.02387 122.6
[M+HCOO]- 199.02481 149.3
[M+CH3COO]- 213.04046 171.1
[M+Na-2H]- 175.00128 131.0
[M]+ 154.02606 127.7
[M]- 154.02716 127.7
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.