CID 83386944

1,3-benzoxazole-2-carbothioamide

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CC=C2C(=C1)N=C(O2)C(=S)N
InChI
InChI=1S/C8H6N2OS/c9-7(12)8-10-5-3-1-2-4-6(5)11-8/h1-4H,(H2,9,12)
InChIKey
KYXMYOBSPMTLNF-UHFFFAOYSA-N
Compound name
1,3-benzoxazole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

178.02008 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02736 133.4
[M+Na]+ 201.00930 146.1
[M+NH4]+ 196.05390 142.6
[M+K]+ 216.98324 140.3
[M-H]- 177.01280 137.1
[M+Na-2H]- 198.99475 139.2
[M]+ 178.01953 136.7
[M]- 178.02063 136.7
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

patents stripe