CID 29034450

4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline hydrochloride

Structural Information

Molecular Formula
C12H13N3O
SMILES
C1CC1C2=NOC(=N2)CC3=CC=C(C=C3)N
InChI
InChI=1S/C12H13N3O/c13-10-5-1-8(2-6-10)7-11-14-12(15-16-11)9-3-4-9/h1-2,5-6,9H,3-4,7,13H2
InChIKey
XSXAZFKUERDUAJ-UHFFFAOYSA-N
Compound name
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.10587 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.11315 147.9
[M+Na]+ 238.09509 158.5
[M-H]- 214.09859 156.4
[M+NH4]+ 233.13969 159.2
[M+K]+ 254.06903 154.7
[M+H-H2O]+ 198.10313 139.5
[M+HCOO]- 260.10407 171.3
[M+CH3COO]- 274.11972 160.7
[M+Na-2H]- 236.08054 153.3
[M]+ 215.10532 150.3
[M]- 215.10642 150.3
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.