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

5
Patents

178.02008 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.027356 132.8
[M+Na]+ 201.009298 143.9
[M-H]- 177.012804 137.4
[M+NH4]+ 196.053903 153.6
[M+K]+ 216.983238 141.4
[M+H-H2O]+ 161.017340 127.3
[M+HCOO]- 223.018281 152.4
[M+CH3COO]- 237.033931 147.4
[M+Na-2H]- 198.994746 138.3
[M]+ 178.01953142 135.7
[M]- 178.02062858 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