CID 882371

2-isopropyl-4-(4-nitrophenyl)thiazole

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC(C)C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N2O2S/c1-8(2)12-13-11(7-17-12)9-3-5-10(6-4-9)14(15)16/h3-8H,1-2H3
InChIKey
OTBJIEUPODKWMZ-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

248.06195 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.069226 153.7
[M+Na]+ 271.051168 161.4
[M-H]- 247.054674 160.0
[M+NH4]+ 266.095773 171.2
[M+K]+ 287.025108 153.9
[M+H-H2O]+ 231.059210 151.1
[M+HCOO]- 293.060151 173.2
[M+CH3COO]- 307.075801 186.8
[M+Na-2H]- 269.036616 156.2
[M]+ 248.06140142 154.1
[M]- 248.06249858 154.1
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

patents stripe