CID 90472689

(1s,6r)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid

Structural Information

Molecular Formula
C10H14O2
SMILES
CC1([C@H]2[C@@H]1CC(=CC2)C(=O)O)C
InChI
InChI=1S/C10H14O2/c1-10(2)7-4-3-6(9(11)12)5-8(7)10/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKey
CKSIWMCJGLFKSZ-SFYZADRCSA-N
Compound name
(1S,6R)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

166.09938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.10666 135.6
[M+Na]+ 189.08860 145.7
[M-H]- 165.09210 140.2
[M+NH4]+ 184.13320 154.1
[M+K]+ 205.06254 143.3
[M+H-H2O]+ 149.09664 131.5
[M+HCOO]- 211.09758 154.6
[M+CH3COO]- 225.11323 181.7
[M+Na-2H]- 187.07405 141.4
[M]+ 166.09883 137.9
[M]- 166.09993 137.9
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