CID 3004009

Nsc622412

Structural Information

Molecular Formula
C14H17Cl2NO3
SMILES
C1C2CC3CC1CC(C2)C3NC(=O)/C(=C(/C(=O)O)\Cl)/Cl
InChI
InChI=1S/C14H17Cl2NO3/c15-10(11(16)14(19)20)13(18)17-12-8-2-6-1-7(4-8)5-9(12)3-6/h6-9,12H,1-5H2,(H,17,18)(H,19,20)/b11-10+
InChIKey
RWRPBNNRVYGIDE-ZHACJKMWSA-N
Compound name
(E)-4-(2-adamantylamino)-2,3-dichloro-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.05856 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06584 168.9
[M+Na]+ 340.04778 170.0
[M-H]- 316.05128 162.0
[M+NH4]+ 335.09238 188.5
[M+K]+ 356.02172 165.8
[M+H-H2O]+ 300.05582 167.3
[M+HCOO]- 362.05676 163.8
[M+CH3COO]- 376.07241 174.9
[M+Na-2H]- 338.03323 173.2
[M]+ 317.05801 170.2
[M]- 317.05911 170.2
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.