CID 5282660

16666-45-8

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)(C)/C=C/C(=O)O
InChI
InChI=1S/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+
InChIKey
RPVPMVHPERYZNF-SNAWJCMRSA-N
Compound name
(E)-4,4-dimethylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

128.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 127.1
[M+Na]+ 151.072938 134.5
[M-H]- 127.076444 126.4
[M+NH4]+ 146.117543 148.9
[M+K]+ 167.046878 133.7
[M+H-H2O]+ 111.080980 123.7
[M+HCOO]- 173.081921 147.5
[M+CH3COO]- 187.097571 169.3
[M+Na-2H]- 149.058386 132.7
[M]+ 128.08317142 127.1
[M]- 128.08426858 127.1
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