CID 5387739

Nsc626423

Structural Information

Molecular Formula
C13H18O3
SMILES
COC(=O)/C=C/1\C2CC3CC(C2)C(C1C3)O
InChI
InChI=1S/C13H18O3/c1-16-12(14)6-10-8-2-7-3-9(5-8)13(15)11(10)4-7/h6-9,11,13,15H,2-5H2,1H3/b10-6+
InChIKey
YXWQILFVBAISMA-UXBLZVDNSA-N
Compound name
methyl (2E)-2-(4-hydroxy-2-adamantylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.1
[M+Na]+ 245.11482 153.3
[M-H]- 221.11832 145.3
[M+NH4]+ 240.15942 174.0
[M+K]+ 261.08876 150.5
[M+H-H2O]+ 205.12286 146.4
[M+HCOO]- 267.12380 156.5
[M+CH3COO]- 281.13945 159.4
[M+Na-2H]- 243.10027 158.8
[M]+ 222.12505 151.7
[M]- 222.12615 151.7
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

No patent data available for this compound.