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

literature stripe

Patent stripe

patents stripe