CID 3079552

Acetic acid, ((1,1'-biphenyl)-4-yloxy)-, 2-(((3-methylphenyl)amino)thioxomethyl)hydrazide

Structural Information

Molecular Formula
C22H21N3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)NNC(=O)COC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H21N3O2S/c1-16-6-5-9-19(14-16)23-22(28)25-24-21(26)15-27-20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,26)(H2,23,25,28)
InChIKey
NIYHMWCXYSAQIL-UHFFFAOYSA-N
Compound name
1-(3-methylphenyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.13544 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14272 192.3
[M+Na]+ 414.12466 196.1
[M-H]- 390.12816 201.2
[M+NH4]+ 409.16926 202.5
[M+K]+ 430.09860 189.8
[M+H-H2O]+ 374.13270 182.2
[M+HCOO]- 436.13364 211.8
[M+CH3COO]- 450.14929 224.5
[M+Na-2H]- 412.11011 194.6
[M]+ 391.13489 192.2
[M]- 391.13599 192.2
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.