CID 1988317

5898-41-9

Structural Information

Molecular Formula
C12H11N3O2S
SMILES
C=CCNC1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O2S/c1-2-7-13-12-14-11(8-18-12)9-3-5-10(6-4-9)15(16)17/h2-6,8H,1,7H2,(H,13,14)
InChIKey
RTEQUIPYSDUEKA-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

261.0572 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06448 155.8
[M+Na]+ 284.04642 162.9
[M-H]- 260.04992 161.7
[M+NH4]+ 279.09102 172.2
[M+K]+ 300.02036 154.1
[M+H-H2O]+ 244.05446 152.5
[M+HCOO]- 306.05540 177.3
[M+CH3COO]- 320.07105 189.8
[M+Na-2H]- 282.03187 160.1
[M]+ 261.05665 155.2
[M]- 261.05775 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.