CID 73357621

37399-09-0

Structural Information

Molecular Formula
C9H12O2
SMILES
C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C3C(=O)O
InChI
InChI=1S/C9H12O2/c10-9(11)8-6-4-1-2-5(3-4)7(6)8/h4-8H,1-3H2,(H,10,11)/t4-,5+,6+,7-,8?
InChIKey
VKCZTBCHTNDVEK-MLVOBBTPSA-N
Compound name
(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

152.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 132.1
[M+Na]+ 175.07294 142.4
[M-H]- 151.07644 135.7
[M+NH4]+ 170.11754 153.8
[M+K]+ 191.04688 138.0
[M+H-H2O]+ 135.08098 128.8
[M+HCOO]- 197.08192 150.5
[M+CH3COO]- 211.09757 179.1
[M+Na-2H]- 173.05839 135.7
[M]+ 152.08317 134.2
[M]- 152.08427 134.2
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