CID 509441

Schembl7479949

Structural Information

Molecular Formula
C15H17ClN4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)CCCCCl
InChI
InChI=1S/C15H17ClN4O3S/c16-6-2-1-3-13(21)18-15-20-19-14(24-15)17-8-10-4-5-11-12(7-10)23-9-22-11/h4-5,7H,1-3,6,8-9H2,(H,17,19)(H,18,20,21)
InChIKey
OUARTKDPVVXNML-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-chloropentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

368.07098 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07826 183.5
[M+Na]+ 391.06020 191.0
[M-H]- 367.06370 190.1
[M+NH4]+ 386.10480 196.0
[M+K]+ 407.03414 188.2
[M+H-H2O]+ 351.06824 176.6
[M+HCOO]- 413.06918 195.6
[M+CH3COO]- 427.08483 193.7
[M+Na-2H]- 389.04565 184.6
[M]+ 368.07043 190.8
[M]- 368.07153 190.8
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