CID 5915794

Nsc637608

Structural Information

Molecular Formula
C19H13N3O3S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N4C(=NN=C4S3)CC5=CC=CC=C5
InChI
InChI=1S/C19H13N3O3S/c23-18-16(9-13-6-7-14-15(8-13)25-11-24-14)26-19-21-20-17(22(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2/b16-9-
InChIKey
SMKFKRCSRCEISJ-SXGWCWSVSA-N
Compound name
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.06775 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07503 181.3
[M+Na]+ 386.05697 195.0
[M-H]- 362.06047 193.1
[M+NH4]+ 381.10157 195.9
[M+K]+ 402.03091 191.6
[M+H-H2O]+ 346.06501 175.9
[M+HCOO]- 408.06595 198.6
[M+CH3COO]- 422.08160 194.2
[M+Na-2H]- 384.04242 180.4
[M]+ 363.06720 189.7
[M]- 363.06830 189.7
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

No patent data available for this compound.