CID 4961263

3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole

Structural Information

Molecular Formula
C10H7N3O2
SMILES
CC1=NC(=NO1)C2=CC(=CC=C2)N=C=O
InChI
InChI=1S/C10H7N3O2/c1-7-12-10(13-15-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3
InChIKey
ABQISPPNPKPCKF-UHFFFAOYSA-N
Compound name
3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

201.05383 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06111 140.0
[M+Na]+ 224.04305 150.4
[M-H]- 200.04655 146.9
[M+NH4]+ 219.08765 157.4
[M+K]+ 240.01699 148.9
[M+H-H2O]+ 184.05109 131.7
[M+HCOO]- 246.05203 166.3
[M+CH3COO]- 260.06768 186.7
[M+Na-2H]- 222.02850 147.7
[M]+ 201.05328 143.4
[M]- 201.05438 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

patents stripe