CID 5932733

Nsc637615

Structural Information

Molecular Formula
C19H13N3O3S
SMILES
CC1=CC(=CC=C1)C2=NN=C3N2C(=O)/C(=C/C4=CC5=C(C=C4)OCO5)/S3
InChI
InChI=1S/C19H13N3O3S/c1-11-3-2-4-13(7-11)17-20-21-19-22(17)18(23)16(26-19)9-12-5-6-14-15(8-12)25-10-24-14/h2-9H,10H2,1H3/b16-9-
InChIKey
AIJUKDGKIIOXRC-SXGWCWSVSA-N
Compound name
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methylphenyl)-[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 182.4
[M+Na]+ 386.05697 197.0
[M-H]- 362.06047 194.7
[M+NH4]+ 381.10157 197.3
[M+K]+ 402.03091 193.5
[M+H-H2O]+ 346.06501 177.4
[M+HCOO]- 408.06595 199.7
[M+CH3COO]- 422.08160 195.7
[M+Na-2H]- 384.04242 180.9
[M]+ 363.06720 191.3
[M]- 363.06830 191.3
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

No patent data available for this compound.