CID 37848

Nsc 172984

Structural Information

Molecular Formula
C15H18O2
SMILES
C1CC2CC1CC2CC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H18O2/c16-15(17)12-4-1-10(2-5-12)7-14-9-11-3-6-13(14)8-11/h1-2,4-5,11,13-14H,3,6-9H2,(H,16,17)
InChIKey
KQTIDJXHIFRUJD-UHFFFAOYSA-N
Compound name
4-(2-bicyclo[2.2.1]heptanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.13068 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13796 154.8
[M+Na]+ 253.11990 160.8
[M-H]- 229.12340 159.4
[M+NH4]+ 248.16450 177.1
[M+K]+ 269.09384 156.9
[M+H-H2O]+ 213.12794 149.8
[M+HCOO]- 275.12888 173.8
[M+CH3COO]- 289.14453 188.8
[M+Na-2H]- 251.10535 155.1
[M]+ 230.13013 152.8
[M]- 230.13123 152.8
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