CID 393177

Nsc694631

Structural Information

Molecular Formula
C16H15N3O5S
SMILES
CCCCC1=CC=C(C=C1)N2C(=O)C3=C(S2(=O)=O)N=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O5S/c1-2-3-4-11-5-7-12(8-6-11)18-16(20)14-9-13(19(21)22)10-17-15(14)25(18,23)24/h5-10H,2-4H2,1H3
InChIKey
AIIHCWUZVGZGLE-UHFFFAOYSA-N
Compound name
2-(4-butylphenyl)-5-nitro-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.07324 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08052 179.3
[M+Na]+ 384.06246 188.6
[M-H]- 360.06596 185.3
[M+NH4]+ 379.10706 193.6
[M+K]+ 400.03640 179.6
[M+H-H2O]+ 344.07050 176.2
[M+HCOO]- 406.07144 196.3
[M+CH3COO]- 420.08709 205.4
[M+Na-2H]- 382.04791 184.0
[M]+ 361.07269 182.9
[M]- 361.07379 182.9
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.