CID 12592088

2-(cyclohept-4-en-1-yl)acetic acid

Structural Information

Molecular Formula
C9H14O2
SMILES
C1CC(CCC=C1)CC(=O)O
InChI
InChI=1S/C9H14O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-2,8H,3-7H2,(H,10,11)
InChIKey
YSBLXDKXHWPHIX-UHFFFAOYSA-N
Compound name
2-cyclohept-4-en-1-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

154.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 128.0
[M+Na]+ 177.08860 130.9
[M-H]- 153.09210 130.7
[M+NH4]+ 172.13320 146.6
[M+K]+ 193.06254 134.1
[M+H-H2O]+ 137.09664 123.6
[M+HCOO]- 199.09758 147.1
[M+CH3COO]- 213.11323 175.7
[M+Na-2H]- 175.07405 132.4
[M]+ 154.09883 121.7
[M]- 154.09993 121.7
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