CID 51476

Brn 0623109

Structural Information

Molecular Formula
C18H23N3O2
SMILES
CC1=CC2=C(C=C1C)NC(=O)C=C(C2=O)CN3CCN(CC3)C
InChI
InChI=1S/C18H23N3O2/c1-12-8-15-16(9-13(12)2)19-17(22)10-14(18(15)23)11-21-6-4-20(3)5-7-21/h8-10H,4-7,11H2,1-3H3,(H,19,22)
InChIKey
SJYVHRXXCUSDJN-UHFFFAOYSA-N
Compound name
7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-1-benzazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.17902 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.18630 175.4
[M+Na]+ 336.16824 184.1
[M-H]- 312.17174 179.5
[M+NH4]+ 331.21284 186.4
[M+K]+ 352.14218 182.7
[M+H-H2O]+ 296.17628 165.9
[M+HCOO]- 358.17722 190.2
[M+CH3COO]- 372.19287 185.1
[M+Na-2H]- 334.15369 177.3
[M]+ 313.17847 172.4
[M]- 313.17957 172.4
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.