CID 9795264

Org34167

Structural Information

Molecular Formula
C17H16N2O
SMILES
C=CC[C@@H](C1=CC=CC=C1C2=NOC3=CC=CC=C32)N
InChI
InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1
InChIKey
AYDSLXXUAYWCBG-HNNXBMFYSA-N
Compound name
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

264.12625 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.133526 161.5
[M+Na]+ 287.115468 170.3
[M-H]- 263.118974 168.5
[M+NH4]+ 282.160073 177.7
[M+K]+ 303.089408 165.7
[M+H-H2O]+ 247.123510 153.4
[M+HCOO]- 309.124451 184.5
[M+CH3COO]- 323.140101 173.9
[M+Na-2H]- 285.100916 166.7
[M]+ 264.12570142 163.0
[M]- 264.12679858 163.0
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