CID 510239

Schembl7481424

Structural Information

Molecular Formula
C16H18BrN5O2S
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H18BrN5O2S/c17-12-6-4-11(5-7-12)14(24)19-16-21-20-15(25-16)18-8-2-10-22-9-1-3-13(22)23/h4-7H,1-3,8-10H2,(H,18,20)(H,19,21,24)
InChIKey
RTGKPWCIKVUORD-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

423.03647 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.04375 179.5
[M+Na]+ 446.02569 189.1
[M-H]- 422.02919 188.5
[M+NH4]+ 441.07029 193.3
[M+K]+ 461.99963 176.6
[M+H-H2O]+ 406.03373 176.9
[M+HCOO]- 468.03467 194.8
[M+CH3COO]- 482.05032 220.0
[M+Na-2H]- 444.01114 179.8
[M]+ 423.03592 198.9
[M]- 423.03702 198.9
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