CID 15955525

N(3-chloro-4-[3-(3-chloro-4-methyl-4-methyl-phenyl)-thioureido]-phenyl)-2-fluoro-benzamide

Structural Information

Molecular Formula
C22H20Cl2FN3OS
SMILES
CC1(CC=C(C=C1Cl)NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)C
InChI
InChI=1S/C22H20Cl2FN3OS/c1-22(2)10-9-14(12-19(22)24)27-21(30)28-18-8-7-13(11-16(18)23)26-20(29)15-5-3-4-6-17(15)25/h3-9,11-12H,10H2,1-2H3,(H,26,29)(H2,27,28,30)
InChIKey
XICXUDBVDZUCJR-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[(5-chloro-4,4-dimethylcyclohexa-1,5-dien-1-yl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.06882 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.07610 202.9
[M+Na]+ 486.05804 210.4
[M-H]- 462.06154 210.5
[M+NH4]+ 481.10264 214.6
[M+K]+ 502.03198 201.7
[M+H-H2O]+ 446.06608 195.4
[M+HCOO]- 508.06702 210.6
[M+CH3COO]- 522.08267 236.2
[M+Na-2H]- 484.04349 202.0
[M]+ 463.06827 205.2
[M]- 463.06937 205.2
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.