CID 4178773

2-(methylthio)benzoxazole

Structural Information

Molecular Formula
C8H7NOS
SMILES
CSC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C8H7NOS/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3
InChIKey
CBXAWZGFEDZKFR-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

374
Patents

165.02484 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 128.0
[M+Na]+ 188.014058 140.3
[M-H]- 164.017564 133.3
[M+NH4]+ 183.058663 150.3
[M+K]+ 203.987998 138.6
[M+H-H2O]+ 148.022100 123.0
[M+HCOO]- 210.023041 148.4
[M+CH3COO]- 224.038691 143.7
[M+Na-2H]- 185.999506 135.2
[M]+ 165.02429142 134.0
[M]- 165.02538858 134.0
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