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 132.8
[M+Na]+ 201.00930 143.9
[M-H]- 177.01280 137.4
[M+NH4]+ 196.05390 153.6
[M+K]+ 216.98324 141.4
[M+H-H2O]+ 161.01734 127.3
[M+HCOO]- 223.01828 152.4
[M+CH3COO]- 237.03393 147.4
[M+Na-2H]- 198.99475 138.3
[M]+ 178.01953 135.7
[M]- 178.02063 135.7
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