CID 45120290

33652-90-3

Structural Information

Molecular Formula
C9H6N2O
SMILES
CC1=CC2=C(C=C1)OC(=N2)C#N
InChI
InChI=1S/C9H6N2O/c1-6-2-3-8-7(4-6)11-9(5-10)12-8/h2-4H,1H3
InChIKey
IAGQIOHKDVMPQZ-UHFFFAOYSA-N
Compound name
5-methyl-1,3-benzoxazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.04802 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05530 129.8
[M+Na]+ 181.03724 143.5
[M-H]- 157.04074 133.4
[M+NH4]+ 176.08184 149.1
[M+K]+ 197.01118 140.0
[M+H-H2O]+ 141.04528 117.0
[M+HCOO]- 203.04622 150.6
[M+CH3COO]- 217.06187 143.6
[M+Na-2H]- 179.02269 138.1
[M]+ 158.04747 128.3
[M]- 158.04857 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe