CID 165987197

Rac-(1r,2s,5r,6s)-tricyclo[4.2.0.0,2,5]octane-3-carboxylic acid

Structural Information

Molecular Formula
C9H12O2
SMILES
C1C[C@@H]2[C@H]1[C@@H]3[C@H]2C(C3)C(=O)O
InChI
InChI=1S/C9H12O2/c10-9(11)7-3-6-4-1-2-5(4)8(6)7/h4-8H,1-3H2,(H,10,11)/t4-,5+,6+,7?,8-/m0/s1
InChIKey
XPDDLZIGJLBBMJ-ZABIVDPXSA-N
Compound name
(1R,2S,5R,6S)-tricyclo[4.2.0.02,5]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 122.1
[M+Na]+ 175.07294 125.6
[M-H]- 151.07644 126.0
[M+NH4]+ 170.11754 124.9
[M+K]+ 191.04688 131.8
[M+H-H2O]+ 135.08098 107.0
[M+HCOO]- 197.08192 135.0
[M+CH3COO]- 211.09757 204.8
[M+Na-2H]- 173.05839 126.3
[M]+ 152.08317 143.0
[M]- 152.08427 143.0
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

No patent data available for this compound.