CID 9801039

Ono-2333

Structural Information

Molecular Formula
C22H27ClN4O
SMILES
CCC(CC)NC1=C2CCCC2=NC3=C(C(=NN31)C)C4=C(C=C(C=C4)OC)Cl
InChI
InChI=1S/C22H27ClN4O/c1-5-14(6-2)24-21-17-8-7-9-19(17)25-22-20(13(3)26-27(21)22)16-11-10-15(28-4)12-18(16)23/h10-12,14,24H,5-9H2,1-4H3
InChIKey
LDIOUQIXNSSOGU-UHFFFAOYSA-N
Compound name
10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2461
Patents

398.18735 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19463 200.2
[M+Na]+ 421.17657 210.4
[M-H]- 397.18007 205.7
[M+NH4]+ 416.22117 214.3
[M+K]+ 437.15051 203.0
[M+H-H2O]+ 381.18461 190.9
[M+HCOO]- 443.18555 214.3
[M+CH3COO]- 457.20120 209.9
[M+Na-2H]- 419.16202 198.4
[M]+ 398.18680 207.3
[M]- 398.18790 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe