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

2
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

patents stripe