CID 3079610

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

Structural Information

Molecular Formula
C21H19N3S
SMILES
CC1=CC(=C(C=C1)N)C2(NC(=S)N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H19N3S/c1-15-12-13-19(22)18(14-15)21(16-8-4-2-5-9-16)23-20(25)24(21)17-10-6-3-7-11-17/h2-14H,22H2,1H3,(H,23,25)
InChIKey
SQITUSNCJFSPHB-UHFFFAOYSA-N
Compound name
4-(2-amino-5-methylphenyl)-1,4-diphenyl-1,3-diazetidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.12997 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13725 181.4
[M+Na]+ 368.11919 188.4
[M-H]- 344.12269 189.0
[M+NH4]+ 363.16379 186.7
[M+K]+ 384.09313 182.9
[M+H-H2O]+ 328.12723 165.4
[M+HCOO]- 390.12817 194.3
[M+CH3COO]- 404.14382 190.0
[M+Na-2H]- 366.10464 182.4
[M]+ 345.12942 186.8
[M]- 345.13052 186.8
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.