CID 155801632

Dechlorobarbamide

Structural Information

Molecular Formula
C20H24Cl2N2O2S
SMILES
CC(C/C(=C\C(=O)N(C)C(CC1=CC=CC=C1)C2=NC=CS2)/OC)C(Cl)Cl
InChI
InChI=1S/C20H24Cl2N2O2S/c1-14(19(21)22)11-16(26-3)13-18(25)24(2)17(20-23-9-10-27-20)12-15-7-5-4-6-8-15/h4-10,13-14,17,19H,11-12H2,1-3H3/b16-13+
InChIKey
AOEGCPSVMLZAOC-DTQAZKPQSA-N
Compound name
(E)-6,6-dichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.09357 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10085 199.4
[M+Na]+ 449.08279 203.0
[M-H]- 425.08629 205.0
[M+NH4]+ 444.12739 211.5
[M+K]+ 465.05673 198.1
[M+H-H2O]+ 409.09083 192.3
[M+HCOO]- 471.09177 204.1
[M+CH3COO]- 485.10742 226.7
[M+Na-2H]- 447.06824 193.0
[M]+ 426.09302 206.7
[M]- 426.09412 206.7
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.