CID 377076

Nsc658287

Structural Information

Molecular Formula
C19H14N3O3S
SMILES
C=CCN1C(=O)C2=CC=CC=C2[N+]3=C1SC=C3C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H14N3O3S/c1-2-10-20-18(23)15-8-3-4-9-16(15)21-17(12-26-19(20)21)13-6-5-7-14(11-13)22(24)25/h2-9,11-12H,1,10H2/q+1
InChIKey
UWRZWQSXPDXODB-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-4-prop-2-enyl-[1,3]thiazolo[3,2-a]quinazolin-10-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0756 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08288 186.4
[M+Na]+ 387.06482 195.9
[M-H]- 363.06832 193.6
[M+NH4]+ 382.10942 199.0
[M+K]+ 403.03876 179.4
[M+H-H2O]+ 347.07286 184.4
[M+HCOO]- 409.07380 203.4
[M+CH3COO]- 423.08945 202.4
[M+Na-2H]- 385.05027 194.0
[M]+ 364.07505 188.3
[M]- 364.07615 188.3
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.