CID 15955575

Schembl6815690

Structural Information

Molecular Formula
C25H27FN4OS
SMILES
CC1=C(C=CC(=C1)CCNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)N(C)C
InChI
InChI=1S/C25H27FN4OS/c1-17-16-18(8-13-23(17)30(2)3)14-15-27-25(32)29-20-11-9-19(10-12-20)28-24(31)21-6-4-5-7-22(21)26/h4-13,16H,14-15H2,1-3H3,(H,28,31)(H2,27,29,32)
InChIKey
NCWCKRFTMUODFL-UHFFFAOYSA-N
Compound name
N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

450.18896 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19624 209.4
[M+Na]+ 473.17818 212.8
[M-H]- 449.18168 218.1
[M+NH4]+ 468.22278 217.8
[M+K]+ 489.15212 206.5
[M+H-H2O]+ 433.18622 197.6
[M+HCOO]- 495.18716 227.8
[M+CH3COO]- 509.20281 245.1
[M+Na-2H]- 471.16363 208.0
[M]+ 450.18841 209.4
[M]- 450.18951 209.4
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

patents stripe