CID 9579496

Bw 1110u88

Structural Information

Molecular Formula
C16H17ClN6OS2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=C(C=CC(=C1)Cl)OC)/C2=CC=CC=N2
InChI
InChI=1S/C16H17ClN6OS2/c1-10(12-5-3-4-8-18-12)20-22-16(26)23-21-15(25)19-13-9-11(17)6-7-14(13)24-2/h3-9H,1-2H3,(H2,19,21,25)(H2,22,23,26)/b20-10+
InChIKey
SNVBSOJCTSKKBQ-KEBDBYFISA-N
Compound name
1-(5-chloro-2-methoxyphenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.0594 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06668 189.1
[M+Na]+ 431.04862 193.5
[M-H]- 407.05212 194.7
[M+NH4]+ 426.09322 198.9
[M+K]+ 447.02256 185.8
[M+H-H2O]+ 391.05666 180.6
[M+HCOO]- 453.05760 199.9
[M+CH3COO]- 467.07325 230.2
[M+Na-2H]- 429.03407 191.4
[M]+ 408.05885 190.4
[M]- 408.05995 190.4
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.