CID 510299

Schembl7485109

Structural Information

Molecular Formula
C21H22BrN5OS
SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br)CC4=CC=CC=C4
InChI
InChI=1S/C21H22BrN5OS/c22-17-8-6-16(7-9-17)19(28)24-21-26-25-20(29-21)23-18-10-12-27(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,23,25)(H,24,26,28)
InChIKey
ULLCWJNHXGDLQX-UHFFFAOYSA-N
Compound name
N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-4-bromobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

471.07285 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.08013 190.5
[M+Na]+ 494.06207 197.8
[M-H]- 470.06557 200.9
[M+NH4]+ 489.10667 199.9
[M+K]+ 510.03601 183.9
[M+H-H2O]+ 454.07011 186.7
[M+HCOO]- 516.07105 202.9
[M+CH3COO]- 530.08670 200.0
[M+Na-2H]- 492.04752 192.3
[M]+ 471.07230 206.2
[M]- 471.07340 206.2
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