CID 510234

Schembl7485410

Structural Information

Molecular Formula
C18H16N4O4S
SMILES
COC1=CC=CC=C1C(=O)NC2=NN=C(S2)NCC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H16N4O4S/c1-24-13-5-3-2-4-12(13)16(23)20-18-22-21-17(27-18)19-9-11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22,23)
InChIKey
CCMDCHOVALUJPX-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

384.08923 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09651 184.8
[M+Na]+ 407.07845 192.6
[M-H]- 383.08195 195.3
[M+NH4]+ 402.12305 195.6
[M+K]+ 423.05239 190.9
[M+H-H2O]+ 367.08649 177.3
[M+HCOO]- 429.08743 202.4
[M+CH3COO]- 443.10308 195.6
[M+Na-2H]- 405.06390 187.0
[M]+ 384.08868 190.8
[M]- 384.08978 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