CID 371896

Nsc646479

Structural Information

Molecular Formula
C20H12Cl2N2O
SMILES
CC1C2=C(C3=CC=CC=C3N=C2Cl)OC4=C1C(=NC5=CC=CC=C54)Cl
InChI
InChI=1S/C20H12Cl2N2O/c1-10-15-17(11-6-2-4-8-13(11)23-19(15)21)25-18-12-7-3-5-9-14(12)24-20(22)16(10)18/h2-10H,1H3
InChIKey
ZJSYSJIRDCESCH-UHFFFAOYSA-N
Compound name
11,15-dichloro-13-methyl-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.03265 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.03993 181.8
[M+Na]+ 389.02187 195.9
[M-H]- 365.02537 186.4
[M+NH4]+ 384.06647 195.9
[M+K]+ 404.99581 188.2
[M+H-H2O]+ 349.02991 171.7
[M+HCOO]- 411.03085 187.9
[M+CH3COO]- 425.04650 192.4
[M+Na-2H]- 387.00732 190.0
[M]+ 366.03210 188.7
[M]- 366.03320 188.7
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.