CID 295585

51992-11-1

Structural Information

Molecular Formula
C13H21NO3
SMILES
CC1CC(CC(C1)(C)C)NC(=O)C=CC(=O)O
InChI
InChI=1S/C13H21NO3/c1-9-6-10(8-13(2,3)7-9)14-11(15)4-5-12(16)17/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
VJVRSOGEUWANMN-UHFFFAOYSA-N
Compound name
4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

239.15215 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.15943 155.7
[M+Na]+ 262.14137 160.3
[M-H]- 238.14487 157.3
[M+NH4]+ 257.18597 174.4
[M+K]+ 278.11531 158.3
[M+H-H2O]+ 222.14941 151.0
[M+HCOO]- 284.15035 173.4
[M+CH3COO]- 298.16600 192.8
[M+Na-2H]- 260.12682 156.3
[M]+ 239.15160 152.1
[M]- 239.15270 152.1
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.