CID 4894507

1216872-37-5

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)CN
InChI
InChI=1S/C9H9N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
InChIKey
QFBMJBDECSEYCZ-UHFFFAOYSA-N
Compound name
(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

175.07455 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 134.5
[M+Na]+ 198.06377 143.5
[M-H]- 174.06727 139.2
[M+NH4]+ 193.10837 151.9
[M+K]+ 214.03771 141.7
[M+H-H2O]+ 158.07181 126.5
[M+HCOO]- 220.07275 158.5
[M+CH3COO]- 234.08840 148.3
[M+Na-2H]- 196.04922 142.1
[M]+ 175.07400 134.4
[M]- 175.07510 134.4
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