CID 24720905

1008773-81-6

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@@H](CC=C1)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4,6,8-9H,5,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-/m1/s1
InChIKey
WRDLRBISLUXLKZ-RKDXNWHRSA-N
Compound name
(1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

241.13141 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.138686 154.8
[M+Na]+ 264.120628 159.0
[M-H]- 240.124134 156.4
[M+NH4]+ 259.165233 171.3
[M+K]+ 280.094568 158.3
[M+H-H2O]+ 224.128670 149.2
[M+HCOO]- 286.129611 172.7
[M+CH3COO]- 300.145261 191.2
[M+Na-2H]- 262.106076 157.1
[M]+ 241.13086142 153.1
[M]- 241.13195858 153.1
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

patents stripe