CID 130953368

1806521-85-6

Structural Information

Molecular Formula
C8H4N2OS
SMILES
C1=CC2=C(C=C1C#N)OC(=S)N2
InChI
InChI=1S/C8H4N2OS/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,(H,10,12)
InChIKey
MCBHOPRXVFGNKV-UHFFFAOYSA-N
Compound name
2-sulfanylidene-3H-1,3-benzoxazole-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

176.00444 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.01172 138.3
[M+Na]+ 198.99366 153.0
[M-H]- 174.99716 141.8
[M+NH4]+ 194.03826 157.3
[M+K]+ 214.96760 148.4
[M+H-H2O]+ 159.00170 126.5
[M+HCOO]- 221.00264 153.6
[M+CH3COO]- 235.01829 151.4
[M+Na-2H]- 196.97911 143.4
[M]+ 176.00389 136.5
[M]- 176.00499 136.5
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