CID 13265741

2-[(1s)-cyclohex-3-en-1-yl]acetic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
C1C[C@@H](CC=C1)CC(=O)O
InChI
InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H,9,10)/t7-/m1/s1
InChIKey
ZSSAXGUMEUVSOC-SSDOTTSWSA-N
Compound name
2-[(1S)-cyclohex-3-en-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

140.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 129.1
[M+Na]+ 163.072938 134.4
[M-H]- 139.076444 130.8
[M+NH4]+ 158.117543 149.7
[M+K]+ 179.046878 133.2
[M+H-H2O]+ 123.080980 123.9
[M+HCOO]- 185.081921 149.3
[M+CH3COO]- 199.097571 170.3
[M+Na-2H]- 161.058386 134.1
[M]+ 140.08317142 125.4
[M]- 140.08426858 125.4
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

patents stripe