CID 3051994

Vufb-10708

Structural Information

Molecular Formula
C14H16O2
SMILES
C1CC2=CC3=C(CCC3)C(=C2C1)CC(=O)O
InChI
InChI=1S/C14H16O2/c15-14(16)8-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13/h7H,1-6,8H2,(H,15,16)
InChIKey
YMSAKLKEEFHGIJ-UHFFFAOYSA-N
Compound name
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

216.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12232 150.4
[M+Na]+ 239.10426 157.5
[M-H]- 215.10776 154.3
[M+NH4]+ 234.14886 173.9
[M+K]+ 255.07820 153.5
[M+H-H2O]+ 199.11230 145.8
[M+HCOO]- 261.11324 169.6
[M+CH3COO]- 275.12889 162.8
[M+Na-2H]- 237.08971 151.8
[M]+ 216.11449 148.7
[M]- 216.11559 148.7
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