CID 205194

17583-77-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

220.1086 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.115876 148.7
[M+Na]+ 243.097818 155.3
[M-H]- 219.101324 152.3
[M+NH4]+ 238.142423 163.0
[M+K]+ 259.071758 148.2
[M+H-H2O]+ 203.105860 143.2
[M+HCOO]- 265.106801 168.4
[M+CH3COO]- 279.122451 180.0
[M+Na-2H]- 241.083266 155.0
[M]+ 220.10805142 146.3
[M]- 220.10914858 146.3
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

patents stripe