CID 9579493

127142-07-8

Structural Information

Molecular Formula
C16H18N6OS2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC(=CC=C1)OC)/C2=CC=CC=N2
InChI
InChI=1S/C16H18N6OS2/c1-11(14-8-3-4-9-17-14)19-21-16(25)22-20-15(24)18-12-6-5-7-13(10-12)23-2/h3-10H,1-2H3,(H2,18,20,24)(H2,21,22,25)/b19-11+
InChIKey
GDWMBEYHDNEJCI-YBFXNURJSA-N
Compound name
1-(3-methoxyphenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.09836 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10564 181.9
[M+Na]+ 397.08758 185.0
[M-H]- 373.09108 187.0
[M+NH4]+ 392.13218 191.8
[M+K]+ 413.06152 178.5
[M+H-H2O]+ 357.09562 171.9
[M+HCOO]- 419.09656 197.0
[M+CH3COO]- 433.11221 225.6
[M+Na-2H]- 395.07303 185.3
[M]+ 374.09781 180.6
[M]- 374.09891 180.6
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.