CID 387332

Nsc681076

Structural Information

Molecular Formula
C12H11N3O2S
SMILES
C=CCN1C(=CSC1=N)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O2S/c1-2-7-14-11(8-18-12(14)13)9-3-5-10(6-4-9)15(16)17/h2-6,8,13H,1,7H2
InChIKey
XCCTZRDOSVDXGM-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0572 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06448 155.8
[M+Na]+ 284.04642 164.1
[M-H]- 260.04992 162.2
[M+NH4]+ 279.09102 172.5
[M+K]+ 300.02036 154.6
[M+H-H2O]+ 244.05446 152.9
[M+HCOO]- 306.05540 177.4
[M+CH3COO]- 320.07105 190.0
[M+Na-2H]- 282.03187 159.4
[M]+ 261.05665 154.9
[M]- 261.05775 154.9
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.