CID 3072688

143691-84-3

Structural Information

Molecular Formula
C19H18N4O3
SMILES
CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)NC(=O)CN
InChI
InChI=1S/C19H18N4O3/c1-11-6-13-7-16-17(26-10-25-16)8-15(13)19(23-22-11)12-2-4-14(5-3-12)21-18(24)9-20/h2-5,7-8H,6,9-10,20H2,1H3,(H,21,24)
InChIKey
MLMOSKRXUXVKAM-UHFFFAOYSA-N
Compound name
2-amino-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

350.13788 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.145156 184.1
[M+Na]+ 373.127098 191.4
[M-H]- 349.130604 192.7
[M+NH4]+ 368.171703 194.3
[M+K]+ 389.101038 192.7
[M+H-H2O]+ 333.135140 175.0
[M+HCOO]- 395.136081 201.8
[M+CH3COO]- 409.151731 193.9
[M+Na-2H]- 371.112546 188.2
[M]+ 350.13733142 183.2
[M]- 350.13842858 183.2
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

patents stripe