CID 3004823

Nsc659840

Structural Information

Molecular Formula
C18H14N4S2
SMILES
C1=CC=C(C=C1)CNC(=S)N/C=C(\C#N)/C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C18H14N4S2/c19-10-14(17-22-15-8-4-5-9-16(15)24-17)12-21-18(23)20-11-13-6-2-1-3-7-13/h1-9,12H,11H2,(H2,20,21,23)/b14-12+
InChIKey
UANFNSTZUFFIIV-WYMLVPIESA-N
Compound name
1-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-3-benzylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07326 193.9
[M+Na]+ 373.05520 204.2
[M-H]- 349.05870 198.7
[M+NH4]+ 368.09980 207.0
[M+K]+ 389.02914 195.2
[M+H-H2O]+ 333.06324 179.9
[M+HCOO]- 395.06418 203.9
[M+CH3COO]- 409.07983 201.7
[M+Na-2H]- 371.04065 194.4
[M]+ 350.06543 190.2
[M]- 350.06653 190.2
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.