CID 374204

Nsc651694

Structural Information

Molecular Formula
C18H18ClN3O
SMILES
CC1(C2=NC3=CC=CC=C3N2CN(CO1)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C18H18ClN3O/c1-18(2)17-20-15-5-3-4-6-16(15)22(17)11-21(12-23-18)14-9-7-13(19)8-10-14/h3-10H,11-12H2,1-2H3
InChIKey
XKKVYZYWVUINKZ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1,1-dimethyl-3,5-dihydro-[1,3,5]oxadiazepino[5,6-a]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.11383 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12111 175.7
[M+Na]+ 350.10305 187.8
[M-H]- 326.10655 182.4
[M+NH4]+ 345.14765 190.7
[M+K]+ 366.07699 184.7
[M+H-H2O]+ 310.11109 165.3
[M+HCOO]- 372.11203 188.1
[M+CH3COO]- 386.12768 186.8
[M+Na-2H]- 348.08850 180.6
[M]+ 327.11328 177.0
[M]- 327.11438 177.0
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

No patent data available for this compound.