CID 3004078

Nsc625838

Structural Information

Molecular Formula
C11H12Cl2N4O2S
SMILES
C1=CC(=C(C=C1Cl)Cl)NC(=O)CCC(=O)NNC(=S)N
InChI
InChI=1S/C11H12Cl2N4O2S/c12-6-1-2-8(7(13)5-6)15-9(18)3-4-10(19)16-17-11(14)20/h1-2,5H,3-4H2,(H,15,18)(H,16,19)(H3,14,17,20)
InChIKey
XDMHQPIYBWWYIA-UHFFFAOYSA-N
Compound name
4-(2-carbamothioylhydrazinyl)-N-(2,4-dichlorophenyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0058 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.01308 172.3
[M+Na]+ 356.99502 178.0
[M-H]- 332.99852 175.0
[M+NH4]+ 352.03962 186.4
[M+K]+ 372.96896 171.9
[M+H-H2O]+ 317.00306 167.4
[M+HCOO]- 379.00400 182.6
[M+CH3COO]- 393.01965 212.7
[M+Na-2H]- 354.98047 171.3
[M]+ 334.00525 173.6
[M]- 334.00635 173.6
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.