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]+ 221.115876 148.1
[M+Na]+ 243.097818 156.6
[M-H]- 219.101324 153.1
[M+NH4]+ 238.142423 163.5
[M+K]+ 259.071758 149.4
[M+H-H2O]+ 203.105860 142.4
[M+HCOO]- 265.106801 171.2
[M+CH3COO]- 279.122451 182.1
[M+Na-2H]- 241.083266 156.4
[M]+ 220.10805142 149.1
[M]- 220.10914858 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