CID 394116

Nsc697253

Structural Information

Molecular Formula
C12H9N3OS
SMILES
C1=CC=C2C(=C1)N=C(O2)CSC3=NC=CC=N3
InChI
InChI=1S/C12H9N3OS/c1-2-5-10-9(4-1)15-11(16-10)8-17-12-13-6-3-7-14-12/h1-7H,8H2
InChIKey
LNIZDKHETOPORO-UHFFFAOYSA-N
Compound name
2-(pyrimidin-2-ylsulfanylmethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.04663 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05391 148.8
[M+Na]+ 266.03585 161.0
[M-H]- 242.03935 154.3
[M+NH4]+ 261.08045 164.7
[M+K]+ 282.00979 157.1
[M+H-H2O]+ 226.04389 140.9
[M+HCOO]- 288.04483 166.8
[M+CH3COO]- 302.06048 162.3
[M+Na-2H]- 264.02130 155.7
[M]+ 243.04608 154.5
[M]- 243.04718 154.5
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.