CID 13338528

77595-20-1

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
C1CN=C2N(C1)C3=C(S2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O2S/c14-13(15)7-2-3-9-8(6-7)12-5-1-4-11-10(12)16-9/h2-3,6H,1,4-5H2
InChIKey
VPSBUFRNZZMDIK-UHFFFAOYSA-N
Compound name
7-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

235.04155 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.048826 144.9
[M+Na]+ 258.030768 152.9
[M-H]- 234.034274 147.9
[M+NH4]+ 253.075373 163.6
[M+K]+ 274.004708 145.4
[M+H-H2O]+ 218.038810 142.8
[M+HCOO]- 280.039751 160.3
[M+CH3COO]- 294.055401 183.0
[M+Na-2H]- 256.016216 152.0
[M]+ 235.04100142 143.3
[M]- 235.04209858 143.3
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

patents stripe