CID 16729022

Chembl231420

Structural Information

Molecular Formula
C14H12BrN3OS
SMILES
C1=CC=C(C=C1)/C(=N\NC(=S)NO)/C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H12BrN3OS/c15-12-8-6-11(7-9-12)13(16-17-14(20)18-19)10-4-2-1-3-5-10/h1-9,19H,(H2,17,18,20)/b16-13+
InChIKey
CRWMOQNCUPYLTH-DTQAZKPQSA-N
Compound name
1-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-hydroxythiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.98846 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99574 161.4
[M+Na]+ 371.97768 169.5
[M-H]- 347.98118 169.9
[M+NH4]+ 367.02228 177.4
[M+K]+ 387.95162 155.6
[M+H-H2O]+ 331.98572 158.6
[M+HCOO]- 393.98666 179.5
[M+CH3COO]- 408.00231 210.4
[M+Na-2H]- 369.96313 166.8
[M]+ 348.98791 177.9
[M]- 348.98901 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.