CID 5495961

Schembl7486536

Structural Information

Molecular Formula
C20H15N5O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O3S/c26-18(14-7-4-9-16(11-14)25(27)28)22-20-24-23-19(29-20)21-12-15-8-3-6-13-5-1-2-10-17(13)15/h1-11H,12H2,(H,21,23)(H,22,24,26)
InChIKey
BLVIWZMIVOKZEI-UHFFFAOYSA-N
Compound name
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

405.08957 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09685 186.8
[M+Na]+ 428.07879 192.5
[M-H]- 404.08229 195.4
[M+NH4]+ 423.12339 195.8
[M+K]+ 444.05273 182.0
[M+H-H2O]+ 388.08683 180.9
[M+HCOO]- 450.08777 206.9
[M+CH3COO]- 464.10342 218.2
[M+Na-2H]- 426.06424 194.4
[M]+ 405.08902 187.4
[M]- 405.09012 187.4
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

No patent data available for this compound.