CID 3051994

(s-hydrindacen-4-yl)acetic acid

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

40
Patents

216.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.122316 150.4
[M+Na]+ 239.104258 157.5
[M-H]- 215.107764 154.3
[M+NH4]+ 234.148863 173.9
[M+K]+ 255.078198 153.5
[M+H-H2O]+ 199.112300 145.8
[M+HCOO]- 261.113241 169.6
[M+CH3COO]- 275.128891 162.8
[M+Na-2H]- 237.089706 151.8
[M]+ 216.11449142 148.7
[M]- 216.11558858 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