CID 9882147

4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate

Structural Information

Molecular Formula
C11H8N2O5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)OCC2=CN=CS2
InChI
InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2
InChIKey
FTEKBGGQRNJIPQ-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

361
Patents

280.01538 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.02266 159.4
[M+Na]+ 303.00460 166.1
[M-H]- 279.00810 165.4
[M+NH4]+ 298.04920 174.8
[M+K]+ 318.97854 159.9
[M+H-H2O]+ 263.01264 156.2
[M+HCOO]- 325.01358 179.9
[M+CH3COO]- 339.02923 186.5
[M+Na-2H]- 300.99005 163.6
[M]+ 280.01483 162.0
[M]- 280.01593 162.0
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