CID 3004830

Nsc659850

Structural Information

Molecular Formula
C17H14N4O2S
SMILES
CC(=O)NNC(=S)N/C=C(\C#N)/C(=O)C1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C17H14N4O2S/c1-11(22)20-21-17(24)19-10-15(9-18)16(23)14-7-6-12-4-2-3-5-13(12)8-14/h2-8,10H,1H3,(H,20,22)(H2,19,21,24)/b15-10+
InChIKey
RTWVCJYIMBPGLW-XNTDXEJSSA-N
Compound name
1-acetamido-3-[(E)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.08374 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09102 192.0
[M+Na]+ 361.07296 198.1
[M-H]- 337.07646 194.8
[M+NH4]+ 356.11756 203.9
[M+K]+ 377.04690 192.5
[M+H-H2O]+ 321.08100 177.9
[M+HCOO]- 383.08194 204.6
[M+CH3COO]- 397.09759 223.8
[M+Na-2H]- 359.05841 191.7
[M]+ 338.08319 185.6
[M]- 338.08429 185.6
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.