CID 509431

Schembl7489181

Structural Information

Molecular Formula
C21H15N5OS
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C21H15N5OS/c22-12-14-8-10-16(11-9-14)19(27)24-21-26-25-20(28-21)23-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,13H2,(H,23,25)(H,24,26,27)
InChIKey
IAQQDXQVRZPYNV-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

385.09973 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10701 198.7
[M+Na]+ 408.08895 209.4
[M-H]- 384.09245 204.5
[M+NH4]+ 403.13355 208.3
[M+K]+ 424.06289 199.9
[M+H-H2O]+ 368.09699 182.1
[M+HCOO]- 430.09793 213.4
[M+CH3COO]- 444.11358 206.2
[M+Na-2H]- 406.07440 200.9
[M]+ 385.09918 195.6
[M]- 385.10028 195.6
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