CID 963501

6-methyl-1,3-benzoxazole-2-thiol

Structural Information

Molecular Formula
C8H7NOS
SMILES
CC1=CC2=C(C=C1)NC(=S)O2
InChI
InChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)
InChIKey
NUMDWMDMUXZMHA-UHFFFAOYSA-N
Compound name
6-methyl-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

168
Patents

165.02484 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 129.9
[M+Na]+ 188.01406 144.5
[M+NH4]+ 183.05866 139.6
[M+K]+ 203.98800 137.6
[M-H]- 164.01756 133.4
[M+Na-2H]- 185.99951 135.9
[M]+ 165.02429 133.6
[M]- 165.02539 133.6
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