CID 443528

3-isopropylbut-3-enoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)C(=C)CC(=O)O
InChI
InChI=1S/C7H12O2/c1-5(2)6(3)4-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
WAQITWDITIAIFA-UHFFFAOYSA-N
Compound name
4-methyl-3-methylidenepentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

128.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 127.6
[M+Na]+ 151.07294 133.9
[M-H]- 127.07644 126.6
[M+NH4]+ 146.11754 148.9
[M+K]+ 167.04688 133.6
[M+H-H2O]+ 111.08098 123.5
[M+HCOO]- 173.08192 147.5
[M+CH3COO]- 187.09757 172.2
[M+Na-2H]- 149.05839 129.9
[M]+ 128.08317 126.9
[M]- 128.08427 126.9
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