CID 216812

37744-05-1

Structural Information

Molecular Formula
C11H14N3O2
SMILES
COC1=CC=C(C=C1)CC[N+]2=NOC(=C2)N
InChI
InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3/q+1
InChIKey
LMHXVJQXGLHGSC-UHFFFAOYSA-N
Compound name
3-[2-(4-methoxyphenyl)ethyl]oxadiazol-3-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

220.1086 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11588 148.1
[M+Na]+ 243.09782 156.6
[M-H]- 219.10132 153.1
[M+NH4]+ 238.14242 163.5
[M+K]+ 259.07176 149.4
[M+H-H2O]+ 203.10586 142.4
[M+HCOO]- 265.10680 171.2
[M+CH3COO]- 279.12245 182.1
[M+Na-2H]- 241.08327 156.4
[M]+ 220.10805 149.1
[M]- 220.10915 149.1
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