CID 3004843

Nsc659962

Structural Information

Molecular Formula
C17H18N4S2
SMILES
C1CCC(CC1)NC(=S)N/C=C(\C#N)/C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C17H18N4S2/c18-10-12(16-21-14-8-4-5-9-15(14)23-16)11-19-17(22)20-13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7H2,(H2,19,20,22)/b12-11+
InChIKey
MJDDCQSCGIAYFT-VAWYXSNFSA-N
Compound name
1-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0973 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10458 188.3
[M+Na]+ 365.08652 196.4
[M-H]- 341.09002 192.4
[M+NH4]+ 360.13112 201.7
[M+K]+ 381.06046 188.1
[M+H-H2O]+ 325.09456 174.7
[M+HCOO]- 387.09550 195.0
[M+CH3COO]- 401.11115 195.3
[M+Na-2H]- 363.07197 187.4
[M]+ 342.09675 180.9
[M]- 342.09785 181.0
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.