CID 510267

Schembl7484729

Structural Information

Molecular Formula
C18H13N5O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C18H13N5O3S/c19-8-11-1-4-13(5-2-11)16(24)21-18-23-22-17(27-18)20-9-12-3-6-14-15(7-12)26-10-25-14/h1-7H,9-10H2,(H,20,22)(H,21,23,24)
InChIKey
JKXDASOQRPUDLM-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-4-cyanobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

379.0739 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08118 189.6
[M+Na]+ 402.06312 200.0
[M-H]- 378.06662 196.8
[M+NH4]+ 397.10772 198.8
[M+K]+ 418.03706 195.1
[M+H-H2O]+ 362.07116 174.5
[M+HCOO]- 424.07210 202.9
[M+CH3COO]- 438.08775 198.1
[M+Na-2H]- 400.04857 190.4
[M]+ 379.07335 187.9
[M]- 379.07445 187.9
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