CID 3079618

(z)-((2-amino-5-bromophenyl)phenylmethylene)phenylthiourea

Structural Information

Molecular Formula
C20H16BrN3S
SMILES
C1=CC=C(C=C1)C2(NC(=S)N2C3=CC=CC=C3)C4=C(C=CC(=C4)Br)N
InChI
InChI=1S/C20H16BrN3S/c21-15-11-12-18(22)17(13-15)20(14-7-3-1-4-8-14)23-19(25)24(20)16-9-5-2-6-10-16/h1-13H,22H2,(H,23,25)
InChIKey
XKIAEBDAIISATG-UHFFFAOYSA-N
Compound name
4-(2-amino-5-bromophenyl)-1,4-diphenyl-1,3-diazetidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.02484 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.03212 170.7
[M+Na]+ 432.01406 180.6
[M-H]- 408.01756 180.6
[M+NH4]+ 427.05866 178.0
[M+K]+ 447.98800 168.4
[M+H-H2O]+ 392.02210 162.8
[M+HCOO]- 454.02304 182.6
[M+CH3COO]- 468.03869 181.7
[M+Na-2H]- 429.99951 174.8
[M]+ 409.02429 193.9
[M]- 409.02539 193.9
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.