CID 15955442

N-[4-[(3-chloro-4-methoxy-4-methyl-cyclohexa-1,5-dien-1-yl)carbamothioylamino]-3-methoxy-phenyl]-2-fluoro-benzamide

Structural Information

Molecular Formula
C23H23ClFN3O3S
SMILES
CC1(C=CC(=CC1Cl)NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC)OC
InChI
InChI=1S/C23H23ClFN3O3S/c1-23(31-3)11-10-15(13-20(23)24)27-22(32)28-18-9-8-14(12-19(18)30-2)26-21(29)16-6-4-5-7-17(16)25/h4-13,20H,1-3H3,(H,26,29)(H2,27,28,32)
InChIKey
NHWGZFDMDCOBQD-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)carbamothioylamino]-3-methoxyphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.11328 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.12056 208.3
[M+Na]+ 498.10250 214.4
[M-H]- 474.10600 216.4
[M+NH4]+ 493.14710 218.6
[M+K]+ 514.07644 208.0
[M+H-H2O]+ 458.11054 199.2
[M+HCOO]- 520.11148 220.8
[M+CH3COO]- 534.12713 239.9
[M+Na-2H]- 496.08795 208.1
[M]+ 475.11273 212.1
[M]- 475.11383 212.1
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.