CID 3259702

23279-36-9

Structural Information

Molecular Formula
C12H11N3O2S
SMILES
C1CN=C2N(C1)C(=CS2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O2S/c16-15(17)10-4-2-9(3-5-10)11-8-18-12-13-6-1-7-14(11)12/h2-5,8H,1,6-7H2
InChIKey
JYZUBKIRRLELEH-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0572 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06448 154.0
[M+Na]+ 284.04642 161.1
[M-H]- 260.04992 159.1
[M+NH4]+ 279.09102 170.3
[M+K]+ 300.02036 152.9
[M+H-H2O]+ 244.05446 150.6
[M+HCOO]- 306.05540 170.3
[M+CH3COO]- 320.07105 187.2
[M+Na-2H]- 282.03187 159.1
[M]+ 261.05665 151.5
[M]- 261.05775 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.