CID 391649

Nsc691193

Structural Information

Molecular Formula
C12H11N3OS
SMILES
C1=CC=C(C=C1)CSCC2=NC(=C(O2)N)C#N
InChI
InChI=1S/C12H11N3OS/c13-6-10-12(14)16-11(15-10)8-17-7-9-4-2-1-3-5-9/h1-5H,7-8,14H2
InChIKey
GBFRWDKLVJUCNQ-UHFFFAOYSA-N
Compound name
5-amino-2-(benzylsulfanylmethyl)-1,3-oxazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.06229 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06957 157.2
[M+Na]+ 268.05151 168.4
[M-H]- 244.05501 162.2
[M+NH4]+ 263.09611 172.3
[M+K]+ 284.02545 164.4
[M+H-H2O]+ 228.05955 143.1
[M+HCOO]- 290.06049 172.8
[M+CH3COO]- 304.07614 168.3
[M+Na-2H]- 266.03696 159.0
[M]+ 245.06174 154.7
[M]- 245.06284 154.7
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.