CID 126758

143692-18-6

Structural Information

Molecular Formula
C19H20N4O3
SMILES
CC1CC2=CC3=C(C=C2C(=NN1C(=O)NC)C4=CC=C(C=C4)N)OCO3
InChI
InChI=1S/C19H20N4O3/c1-11-7-13-8-16-17(26-10-25-16)9-15(13)18(22-23(11)19(24)21-2)12-3-5-14(20)6-4-12/h3-6,8-9,11H,7,10,20H2,1-2H3,(H,21,24)
InChIKey
SMGACXZFVXKEAX-UHFFFAOYSA-N
Compound name
5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

135
References

212
Patents

352.15353 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16081 186.2
[M+Na]+ 375.14275 193.5
[M-H]- 351.14625 194.9
[M+NH4]+ 370.18735 196.7
[M+K]+ 391.11669 195.0
[M+H-H2O]+ 335.15079 177.3
[M+HCOO]- 397.15173 202.6
[M+CH3COO]- 411.16738 195.9
[M+Na-2H]- 373.12820 188.7
[M]+ 352.15298 184.4
[M]- 352.15408 184.4
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