CID 15955740

Schembl6819728

Structural Information

Molecular Formula
C21H17FN4O2S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC(=C3)C(=O)N)F
InChI
InChI=1S/C21H17FN4O2S/c22-18-7-2-1-6-17(18)20(28)24-14-8-10-15(11-9-14)25-21(29)26-16-5-3-4-13(12-16)19(23)27/h1-12H,(H2,23,27)(H,24,28)(H2,25,26,29)
InChIKey
NEQSJXNFGMVFRD-UHFFFAOYSA-N
Compound name
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

408.10562 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11290 193.5
[M+Na]+ 431.09484 197.5
[M-H]- 407.09834 200.9
[M+NH4]+ 426.13944 202.2
[M+K]+ 447.06878 191.0
[M+H-H2O]+ 391.10288 182.7
[M+HCOO]- 453.10382 211.7
[M+CH3COO]- 467.11947 231.2
[M+Na-2H]- 429.08029 193.8
[M]+ 408.10507 189.8
[M]- 408.10617 189.8
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