CID 3003995

Nsc618468

Structural Information

Molecular Formula
C11H13ClN4O2S
SMILES
C1=CC=C(C(=C1)NC(=O)CCC(=O)NNC(=S)N)Cl
InChI
InChI=1S/C11H13ClN4O2S/c12-7-3-1-2-4-8(7)14-9(17)5-6-10(18)15-16-11(13)19/h1-4H,5-6H2,(H,14,17)(H,15,18)(H3,13,16,19)
InChIKey
JEUCORANRJALCB-UHFFFAOYSA-N
Compound name
4-(2-carbamothioylhydrazinyl)-N-(2-chlorophenyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.04477 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05205 166.2
[M+Na]+ 323.03399 170.8
[M-H]- 299.03749 169.0
[M+NH4]+ 318.07859 180.9
[M+K]+ 339.00793 165.8
[M+H-H2O]+ 283.04203 159.7
[M+HCOO]- 345.04297 181.4
[M+CH3COO]- 359.05862 207.3
[M+Na-2H]- 321.01944 166.5
[M]+ 300.04422 165.8
[M]- 300.04532 165.8
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.