CID 3001576

Nsc660059

Structural Information

Molecular Formula
C22H19ClN2O2S
SMILES
C1=CC=C(C=C1)CS(=O)/C(=C/NC(=O)NC2=CC=CC=C2Cl)/C3=CC=CC=C3
InChI
InChI=1S/C22H19ClN2O2S/c23-19-13-7-8-14-20(19)25-22(26)24-15-21(18-11-5-2-6-12-18)28(27)16-17-9-3-1-4-10-17/h1-15H,16H2,(H2,24,25,26)/b21-15+
InChIKey
OXHRPTPKWHJDAN-RCCKNPSSSA-N
Compound name
1-[(E)-2-benzylsulfinyl-2-phenylethenyl]-3-(2-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.08557 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09285 195.1
[M+Na]+ 433.07479 199.5
[M-H]- 409.07829 203.8
[M+NH4]+ 428.11939 205.4
[M+K]+ 449.04873 191.8
[M+H-H2O]+ 393.08283 186.4
[M+HCOO]- 455.08377 208.5
[M+CH3COO]- 469.09942 222.5
[M+Na-2H]- 431.06024 195.9
[M]+ 410.08502 196.7
[M]- 410.08612 196.7
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.