CID 365222

Nsc632546

Structural Information

Molecular Formula
C13H18O4
SMILES
COC(=O)C12CC3CC(C1)CC(C3)(C2)C(=O)O
InChI
InChI=1S/C13H18O4/c1-17-11(16)13-5-8-2-9(6-13)4-12(3-8,7-13)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)
InChIKey
QGHDOZIQCQPUHX-UHFFFAOYSA-N
Compound name
3-methoxycarbonyladamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

238.12051 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 157.1
[M+Na]+ 261.10973 159.5
[M-H]- 237.11323 151.0
[M+NH4]+ 256.15433 182.5
[M+K]+ 277.08367 157.3
[M+H-H2O]+ 221.11777 151.8
[M+HCOO]- 283.11871 161.3
[M+CH3COO]- 297.13436 165.1
[M+Na-2H]- 259.09518 166.8
[M]+ 238.11996 158.6
[M]- 238.12106 158.6
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.