CID 509800

Schembl7488665

Structural Information

Molecular Formula
C21H18N4O2S
SMILES
COC1=CC=CC=C1C(=O)NC2=NN=C(S2)NCC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H18N4O2S/c1-27-18-12-5-4-11-17(18)19(26)23-21-25-24-20(28-21)22-13-15-9-6-8-14-7-2-3-10-16(14)15/h2-12H,13H2,1H3,(H,22,24)(H,23,25,26)
InChIKey
NHBKACFOCPODRH-UHFFFAOYSA-N
Compound name
2-methoxy-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

390.11505 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12233 188.5
[M+Na]+ 413.10427 196.9
[M-H]- 389.10777 197.3
[M+NH4]+ 408.14887 199.7
[M+K]+ 429.07821 190.2
[M+H-H2O]+ 373.11231 178.7
[M+HCOO]- 435.11325 208.0
[M+CH3COO]- 449.12890 198.6
[M+Na-2H]- 411.08972 192.9
[M]+ 390.11450 193.1
[M]- 390.11560 193.1
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