CID 6445978

P-1910

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CC1(CSC(=N1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C13H14N2O2S/c1-13(2)9-18-12(14-13)8-5-10-3-6-11(7-4-10)15(16)17/h3-8H,9H2,1-2H3/b8-5+
InChIKey
ZNECRFPIODNHHD-VMPITWQZSA-N
Compound name
4,4-dimethyl-2-[(E)-2-(4-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 158.0
[M+Na]+ 285.06682 165.7
[M-H]- 261.07032 163.9
[M+NH4]+ 280.11142 176.9
[M+K]+ 301.04076 157.5
[M+H-H2O]+ 245.07486 156.0
[M+HCOO]- 307.07580 176.9
[M+CH3COO]- 321.09145 187.2
[M+Na-2H]- 283.05227 161.6
[M]+ 262.07705 157.5
[M]- 262.07815 157.5
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.