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]+ 153.090996 122.1
[M+Na]+ 175.072938 125.6
[M-H]- 151.076444 126.0
[M+NH4]+ 170.117543 124.9
[M+K]+ 191.046878 131.8
[M+H-H2O]+ 135.080980 107.0
[M+HCOO]- 197.081921 135.0
[M+CH3COO]- 211.097571 204.8
[M+Na-2H]- 173.058386 126.3
[M]+ 152.08317142 143.0
[M]- 152.08426858 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.