CID 15955528

Schembl6815205

Structural Information

Molecular Formula
C21H18FN5O2S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC(=C3)C(=O)NN)F
InChI
InChI=1S/C21H18FN5O2S/c22-18-7-2-1-6-17(18)20(29)24-14-8-10-15(11-9-14)25-21(30)26-16-5-3-4-13(12-16)19(28)27-23/h1-12H,23H2,(H,24,29)(H,27,28)(H2,25,26,30)
InChIKey
ATBJGJWHERJTST-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[[3-(hydrazinecarbonyl)phenyl]carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

423.11652 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.12380 195.5
[M+Na]+ 446.10574 198.7
[M-H]- 422.10924 202.7
[M+NH4]+ 441.15034 203.3
[M+K]+ 462.07968 192.4
[M+H-H2O]+ 406.11378 184.3
[M+HCOO]- 468.11472 214.6
[M+CH3COO]- 482.13037 236.0
[M+Na-2H]- 444.09119 196.8
[M]+ 423.11597 191.1
[M]- 423.11707 191.1
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

patents stripe