CID 9579486

127142-44-3

Structural Information

Molecular Formula
C15H15IN6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC(=CC=C1)I)/C2=CC=CC=N2
InChI
InChI=1S/C15H15IN6S2/c1-10(13-7-2-3-8-17-13)19-21-15(24)22-20-14(23)18-12-6-4-5-11(16)9-12/h2-9H,1H3,(H2,18,20,23)(H2,21,22,24)/b19-10+
InChIKey
NIBQFXKMMCZZNU-VXLYETTFSA-N
Compound name
1-(3-iodophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.98444 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.99172 197.3
[M+Na]+ 492.97366 194.0
[M-H]- 468.97716 195.4
[M+NH4]+ 488.01826 203.3
[M+K]+ 508.94760 192.7
[M+H-H2O]+ 452.98170 183.8
[M+HCOO]- 514.98264 207.2
[M+CH3COO]- 528.99829 229.1
[M+Na-2H]- 490.95911 188.1
[M]+ 469.98389 191.6
[M]- 469.98499 191.6
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.