CID 393170

Nsc694624

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
CCCCC1=CC=C(C=C1)N2C(=O)C3=C(S2)N=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O3S/c1-2-3-4-11-5-7-12(8-6-11)18-16(20)14-9-13(19(21)22)10-17-15(14)23-18/h5-10H,2-4H2,1H3
InChIKey
PJRJESLYPUPUDM-UHFFFAOYSA-N
Compound name
2-(4-butylphenyl)-5-nitro-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0834 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.090676 174.0
[M+Na]+ 352.072618 183.8
[M-H]- 328.076124 180.4
[M+NH4]+ 347.117223 188.1
[M+K]+ 368.046558 174.0
[M+H-H2O]+ 312.080660 170.1
[M+HCOO]- 374.081601 193.3
[M+CH3COO]- 388.097251 201.6
[M+Na-2H]- 350.058066 178.7
[M]+ 329.08285142 178.2
[M]- 329.08394858 178.2
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.