CID 509457

Schembl7484963

Structural Information

Molecular Formula
C18H16N4O3S
SMILES
CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)NCC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H16N4O3S/c1-11-2-5-13(6-3-11)16(23)20-18-22-21-17(26-18)19-9-12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22,23)
InChIKey
VUDZTODBYPVPFB-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

368.0943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10158 182.6
[M+Na]+ 391.08352 190.8
[M-H]- 367.08702 193.2
[M+NH4]+ 386.12812 194.2
[M+K]+ 407.05746 188.3
[M+H-H2O]+ 351.09156 175.2
[M+HCOO]- 413.09250 200.0
[M+CH3COO]- 427.10815 193.6
[M+Na-2H]- 389.06897 184.4
[M]+ 368.09375 187.3
[M]- 368.09485 187.3
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