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]+ 221.11588 148.7
[M+Na]+ 243.09782 155.3
[M-H]- 219.10132 152.3
[M+NH4]+ 238.14242 163.0
[M+K]+ 259.07176 148.2
[M+H-H2O]+ 203.10586 143.2
[M+HCOO]- 265.10680 168.4
[M+CH3COO]- 279.12245 180.0
[M+Na-2H]- 241.08327 155.0
[M]+ 220.10805 146.3
[M]- 220.10915 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