CID 6445974

P-1897

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CC1(CSC(=N1)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C13H14N2O2S/c1-13(2)9-18-12(14-13)7-6-10-4-3-5-11(8-10)15(16)17/h3-8H,9H2,1-2H3/b7-6+
InChIKey
ODNYBWYIVMZJBL-VOTSOKGWSA-N
Compound name
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0776 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 156.9
[M+Na]+ 285.06682 169.6
[M+NH4]+ 280.11142 166.7
[M+K]+ 301.04076 163.0
[M-H]- 261.07032 161.3
[M+Na-2H]- 283.05227 164.8
[M]+ 262.07705 160.5
[M]- 262.07815 160.5
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.