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]+ 330.09068 174.0
[M+Na]+ 352.07262 183.8
[M-H]- 328.07612 180.4
[M+NH4]+ 347.11722 188.1
[M+K]+ 368.04656 174.0
[M+H-H2O]+ 312.08066 170.1
[M+HCOO]- 374.08160 193.3
[M+CH3COO]- 388.09725 201.6
[M+Na-2H]- 350.05807 178.7
[M]+ 329.08285 178.2
[M]- 329.08395 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.