CID 5495952

Schembl7486616

Structural Information

Molecular Formula
C16H12FN5O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=NN=C(S2)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C16H12FN5O3S/c17-12-6-4-10(5-7-12)9-18-15-20-21-16(26-15)19-14(23)11-2-1-3-13(8-11)22(24)25/h1-8H,9H2,(H,18,20)(H,19,21,23)
InChIKey
CNSNDCIXVFNXKP-UHFFFAOYSA-N
Compound name
N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

373.06448 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07176 177.4
[M+Na]+ 396.05370 182.9
[M-H]- 372.05720 183.9
[M+NH4]+ 391.09830 186.9
[M+K]+ 412.02764 173.1
[M+H-H2O]+ 356.06174 170.9
[M+HCOO]- 418.06268 196.7
[M+CH3COO]- 432.07833 211.3
[M+Na-2H]- 394.03915 182.0
[M]+ 373.06393 175.4
[M]- 373.06503 175.4
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