CID 5495949

Schembl7481875

Structural Information

Molecular Formula
C17H16N6O3S
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O3S/c24-15(12-5-4-8-14(11-12)23(25)26)20-17-22-21-16(27-17)19-10-9-18-13-6-2-1-3-7-13/h1-8,11,18H,9-10H2,(H,19,21)(H,20,22,24)
InChIKey
FZFFBRCEXZDYCL-UHFFFAOYSA-N
Compound name
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

384.10046 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10774 179.2
[M+Na]+ 407.08968 182.4
[M-H]- 383.09318 186.5
[M+NH4]+ 402.13428 187.6
[M+K]+ 423.06362 172.9
[M+H-H2O]+ 367.09772 172.9
[M+HCOO]- 429.09866 200.3
[M+CH3COO]- 443.11431 215.5
[M+Na-2H]- 405.07513 185.9
[M]+ 384.09991 177.3
[M]- 384.10101 177.3
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