CID 293018

96159-88-5

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
C1CSC(=N1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O2S/c12-11(13)8-3-1-2-7(6-8)9-10-4-5-14-9/h1-3,6H,4-5H2
InChIKey
ODDGNCOLWASLCW-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)-4,5-dihydro-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

208.03065 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03793 141.6
[M+Na]+ 231.01987 149.0
[M-H]- 207.02337 147.6
[M+NH4]+ 226.06447 160.4
[M+K]+ 246.99381 142.1
[M+H-H2O]+ 191.02791 139.2
[M+HCOO]- 253.02885 161.7
[M+CH3COO]- 267.04450 176.3
[M+Na-2H]- 229.00532 146.3
[M]+ 208.03010 139.8
[M]- 208.03120 139.8
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.