CID 3004121

Nsc630296

Structural Information

Molecular Formula
C13H17N3O2S
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CCC(=O)NC(=S)N
InChI
InChI=1S/C13H17N3O2S/c1-8-4-3-5-9(2)12(8)15-10(17)6-7-11(18)16-13(14)19/h3-5H,6-7H2,1-2H3,(H,15,17)(H3,14,16,18,19)
InChIKey
YXEVKMIOGLDXSK-UHFFFAOYSA-N
Compound name
N'-carbamothioyl-N-(2,6-dimethylphenyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10416 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11144 165.3
[M+Na]+ 302.09338 170.1
[M-H]- 278.09688 168.2
[M+NH4]+ 297.13798 180.5
[M+K]+ 318.06732 166.3
[M+H-H2O]+ 262.10142 157.8
[M+HCOO]- 324.10236 183.1
[M+CH3COO]- 338.11801 206.2
[M+Na-2H]- 300.07883 163.7
[M]+ 279.10361 164.7
[M]- 279.10471 164.7
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.