CID 15955536

Schembl27554258

Structural Information

Molecular Formula
C22H18ClFN6OS
SMILES
CC(C1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)N=[N+]=[N-]
InChI
InChI=1S/C22H18ClFN6OS/c1-13(29-30-25)17-11-10-16(12-19(17)23)28-22(32)27-15-8-6-14(7-9-15)26-21(31)18-4-2-3-5-20(18)24/h2-13H,1H3,(H,26,31)(H2,27,28,32)
InChIKey
PJKZXPGUYFYLJM-UHFFFAOYSA-N
Compound name
N-[4-[[4-(1-azidoethyl)-3-chlorophenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

468.09354 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.10082 207.1
[M+Na]+ 491.08276 210.1
[M-H]- 467.08626 216.5
[M+NH4]+ 486.12736 214.7
[M+K]+ 507.05670 198.0
[M+H-H2O]+ 451.09080 200.2
[M+HCOO]- 513.09174 225.7
[M+CH3COO]- 527.10739 241.1
[M+Na-2H]- 489.06821 210.2
[M]+ 468.09299 204.9
[M]- 468.09409 204.9
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