CID 131414

Ncs 382

Structural Information

Molecular Formula
C13H14O3
SMILES
C1CC2=CC=CC=C2C(C(=CC(=O)O)C1)O
InChI
InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)
InChIKey
UADPGHINQMWEAG-UHFFFAOYSA-N
Compound name
2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

68
References

12
Patents

218.0943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 143.5
[M+Na]+ 241.08352 148.2
[M-H]- 217.08702 146.3
[M+NH4]+ 236.12812 160.5
[M+K]+ 257.05746 149.1
[M+H-H2O]+ 201.09156 139.6
[M+HCOO]- 263.09250 160.3
[M+CH3COO]- 277.10815 185.0
[M+Na-2H]- 239.06897 147.3
[M]+ 218.09375 137.2
[M]- 218.09485 137.2
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