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]+ 177.011716 138.3
[M+Na]+ 198.993658 153.0
[M-H]- 174.997164 141.8
[M+NH4]+ 194.038263 157.3
[M+K]+ 214.967598 148.4
[M+H-H2O]+ 159.001700 126.5
[M+HCOO]- 221.002641 153.6
[M+CH3COO]- 235.018291 151.4
[M+Na-2H]- 196.979106 143.4
[M]+ 176.00389142 136.5
[M]- 176.00498858 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