CID 172916228

Ns00097910

Structural Information

Molecular Formula
C23H21FN4O2S
SMILES
COC1=CC=C(C=C1)/C=N/N=C(NC(=O)NC2=CC=CC=C2)SCC3=CC=C(C=C3)F
InChI
InChI=1S/C23H21FN4O2S/c1-30-21-13-9-17(10-14-21)15-25-28-23(31-16-18-7-11-19(24)12-8-18)27-22(29)26-20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H2,26,27,28,29)/b25-15+
InChIKey
HRPIWMDRJKDSQV-MFKUBSTISA-N
Compound name
(4-fluorophenyl)methyl N'-[(E)-(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.13693 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.144206 203.0
[M+Na]+ 459.126148 206.7
[M-H]- 435.129654 212.8
[M+NH4]+ 454.170753 212.2
[M+K]+ 475.100088 200.8
[M+H-H2O]+ 419.134190 190.6
[M+HCOO]- 481.135131 225.1
[M+CH3COO]- 495.150781 237.7
[M+Na-2H]- 457.111596 205.6
[M]+ 436.13638142 204.2
[M]- 436.13747858 204.2
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.