CID 12512566

Cyclohept-1-ene-1-carboxylic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
C1CCC=C(CC1)C(=O)O
InChI
InChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h5H,1-4,6H2,(H,9,10)
InChIKey
FNFJZXAWCAEGNI-UHFFFAOYSA-N
Compound name
cycloheptene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

565
Patents

140.08372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 123.5
[M+Na]+ 163.07294 126.8
[M-H]- 139.07644 126.4
[M+NH4]+ 158.11754 142.6
[M+K]+ 179.04688 130.3
[M+H-H2O]+ 123.08098 119.3
[M+HCOO]- 185.08192 143.0
[M+CH3COO]- 199.09757 172.8
[M+Na-2H]- 161.05839 128.5
[M]+ 140.08317 116.9
[M]- 140.08427 116.9
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