CID 488174

1-amino-3-(methyl[?]yl)propan-2-ol

Structural Information

Molecular Formula
C18H25N3O
SMILES
CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)CC(CN)O
InChI
InChI=1S/C18H25N3O/c1-12-5-6-16-15(9-12)14-3-2-4-17-18(14)21(16)8-7-20(17)11-13(22)10-19/h5-6,9,13,17,22H,2-4,7-8,10-11,19H2,1H3
InChIKey
UROALLHPTAYOTC-UHFFFAOYSA-N
Compound name
1-amino-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.19977 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.20705 172.2
[M+Na]+ 322.18899 178.4
[M-H]- 298.19249 172.6
[M+NH4]+ 317.23359 188.8
[M+K]+ 338.16293 172.5
[M+H-H2O]+ 282.19703 164.1
[M+HCOO]- 344.19797 184.8
[M+CH3COO]- 358.21362 181.1
[M+Na-2H]- 320.17444 174.3
[M]+ 299.19922 169.7
[M]- 299.20032 169.7
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

No patent data available for this compound.