CID 3073747

N,n-bis(2-methylpropyl)-n'-((4-nitrophenyl)thioxomethyl)propanediamide

Structural Information

Molecular Formula
C18H25N3O4S
SMILES
CC(C)CN(CC(C)C)C(=O)CC(=O)NC(=S)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C18H25N3O4S/c1-12(2)10-20(11-13(3)4)17(23)9-16(22)19-18(26)14-5-7-15(8-6-14)21(24)25/h5-8,12-13H,9-11H2,1-4H3,(H,19,22,26)
InChIKey
CCMSCEBJPMCKAA-UHFFFAOYSA-N
Compound name
N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.1566 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16388 190.2
[M+Na]+ 402.14582 190.5
[M-H]- 378.14932 193.5
[M+NH4]+ 397.19042 200.8
[M+K]+ 418.11976 184.9
[M+H-H2O]+ 362.15386 186.3
[M+HCOO]- 424.15480 205.5
[M+CH3COO]- 438.17045 220.3
[M+Na-2H]- 400.13127 186.8
[M]+ 379.15605 190.9
[M]- 379.15715 190.9
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.