CID 24229496

926921-56-4

Structural Information

Molecular Formula
C10H7N3O2
SMILES
CC1=NOC(=N1)C2=CC(=CC=C2)N=C=O
InChI
InChI=1S/C10H7N3O2/c1-7-12-10(15-13-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3
InChIKey
UZRLVBQAYJHVPO-UHFFFAOYSA-N
Compound name
5-(3-isocyanatophenyl)-3-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.05383 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.061106 140.0
[M+Na]+ 224.043048 150.4
[M-H]- 200.046554 146.9
[M+NH4]+ 219.087653 157.4
[M+K]+ 240.016988 148.9
[M+H-H2O]+ 184.051090 131.7
[M+HCOO]- 246.052031 166.3
[M+CH3COO]- 260.067681 186.7
[M+Na-2H]- 222.028496 147.7
[M]+ 201.05328142 143.4
[M]- 201.05437858 143.4
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

No patent data available for this compound.