CID 3004632

Nsc658910

Structural Information

Molecular Formula
C13H16N4O3S
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC=C(C(=O)N)C(=O)N
InChI
InChI=1S/C13H16N4O3S/c1-2-20-9-5-3-8(4-6-9)17-13(21)16-7-10(11(14)18)12(15)19/h3-7H,2H2,1H3,(H2,14,18)(H2,15,19)(H2,16,17,21)
InChIKey
ZDLBLRPJSFDYOH-UHFFFAOYSA-N
Compound name
2-[[(4-ethoxyphenyl)carbamothioylamino]methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10158 171.0
[M+Na]+ 331.08352 173.6
[M-H]- 307.08702 172.7
[M+NH4]+ 326.12812 183.6
[M+K]+ 347.05746 170.3
[M+H-H2O]+ 291.09156 162.6
[M+HCOO]- 353.09250 188.5
[M+CH3COO]- 367.10815 212.3
[M+Na-2H]- 329.06897 168.8
[M]+ 308.09375 168.2
[M]- 308.09485 168.2
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.