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

14
Patents

350.13788 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.14516 184.1
[M+Na]+ 373.12710 191.4
[M-H]- 349.13060 192.7
[M+NH4]+ 368.17170 194.3
[M+K]+ 389.10104 192.7
[M+H-H2O]+ 333.13514 175.0
[M+HCOO]- 395.13608 201.8
[M+CH3COO]- 409.15173 193.9
[M+Na-2H]- 371.11255 188.2
[M]+ 350.13733 183.2
[M]- 350.13843 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