CID 3005451

Nsc704060

Structural Information

Molecular Formula
C19H16BrN3S
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2CNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C19H16BrN3S/c20-16-10-11-18(21-13-16)23-19(24)22-12-15-8-4-5-9-17(15)14-6-2-1-3-7-14/h1-11,13H,12H2,(H2,21,22,23,24)
InChIKey
OYWYHBFZQCOFFQ-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(2-phenylphenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.02484 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.03212 174.4
[M+Na]+ 420.01406 183.7
[M-H]- 396.01756 184.7
[M+NH4]+ 415.05866 187.9
[M+K]+ 435.98800 168.6
[M+H-H2O]+ 380.02210 171.5
[M+HCOO]- 442.02304 191.2
[M+CH3COO]- 456.03869 186.2
[M+Na-2H]- 417.99951 180.2
[M]+ 397.02429 192.0
[M]- 397.02539 192.0
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.