CID 6443739

27960-21-0

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC/C(=C/C(=O)O)/C
InChI
InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKey
NTWSIWWJPQHFTO-AATRIKPKSA-N
Compound name
(E)-3-methylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

1804
Patents

128.08372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 127.9
[M+Na]+ 151.07294 134.5
[M-H]- 127.07644 126.8
[M+NH4]+ 146.11754 149.4
[M+K]+ 167.04688 133.8
[M+H-H2O]+ 111.08098 123.7
[M+HCOO]- 173.08192 148.8
[M+CH3COO]- 187.09757 170.6
[M+Na-2H]- 149.05839 131.5
[M]+ 128.08317 127.7
[M]- 128.08427 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

literature stripe

Patent stripe

patents stripe