CID 10631180

2-chloro-1,3-benzoxazole-5-carbonitrile

Structural Information

Molecular Formula
C8H3ClN2O
SMILES
C1=CC2=C(C=C1C#N)N=C(O2)Cl
InChI
InChI=1S/C8H3ClN2O/c9-8-11-6-3-5(4-10)1-2-7(6)12-8/h1-3H
InChIKey
YXXCZHJSELQADZ-UHFFFAOYSA-N
Compound name
2-chloro-1,3-benzoxazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

177.9934 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.00068 133.0
[M+Na]+ 200.98262 147.9
[M-H]- 176.98612 136.5
[M+NH4]+ 196.02722 152.4
[M+K]+ 216.95656 142.7
[M+H-H2O]+ 160.99066 120.8
[M+HCOO]- 222.99160 149.8
[M+CH3COO]- 237.00725 146.7
[M+Na-2H]- 198.96807 141.2
[M]+ 177.99285 132.9
[M]- 177.99395 132.9
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