CID 9579484

140835-40-1

Structural Information

Molecular Formula
C15H15BrN6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC=C(C=C1)Br)/C2=CC=CC=N2
InChI
InChI=1S/C15H15BrN6S2/c1-10(13-4-2-3-9-17-13)19-21-15(24)22-20-14(23)18-12-7-5-11(16)6-8-12/h2-9H,1H3,(H2,18,20,23)(H2,21,22,24)/b19-10+
InChIKey
PLRAKQJJYGZNGQ-VXLYETTFSA-N
Compound name
1-(4-bromophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.9983 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.00558 164.9
[M+Na]+ 444.98752 171.8
[M-H]- 420.99102 172.3
[M+NH4]+ 440.03212 177.1
[M+K]+ 460.96146 155.7
[M+H-H2O]+ 404.99556 160.4
[M+HCOO]- 466.99650 178.2
[M+CH3COO]- 481.01215 227.5
[M+Na-2H]- 442.97297 171.1
[M]+ 421.99775 180.2
[M]- 421.99885 180.2
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.