CID 3000878

Nsc658323

Structural Information

Molecular Formula
C14H10N6O2S3
SMILES
C1=CC(=CC=C1NC(=S)NC=C(C#N)C#N)S(=O)(=O)NC2=NC=CS2
InChI
InChI=1S/C14H10N6O2S3/c15-7-10(8-16)9-18-13(23)19-11-1-3-12(4-2-11)25(21,22)20-14-17-5-6-24-14/h1-6,9H,(H,17,20)(H2,18,19,23)
InChIKey
XWFGWXQZUMVIJX-UHFFFAOYSA-N
Compound name
1-(2,2-dicyanoethenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.00275 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.01003 216.7
[M+Na]+ 412.99197 224.6
[M-H]- 388.99547 220.5
[M+NH4]+ 408.03657 223.7
[M+K]+ 428.96591 220.3
[M+H-H2O]+ 373.00001 200.3
[M+HCOO]- 435.00095 216.9
[M+CH3COO]- 449.01660 236.5
[M+Na-2H]- 410.97742 213.9
[M]+ 390.00220 207.6
[M]- 390.00330 207.6
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.