CID 3068590

1,3-dimethyl-4-(3-dimethylaminopropionyl)-1,4,9,10-benzodiazepin-10(1h)-one

Structural Information

Molecular Formula
C18H22N4O2
SMILES
CC1=CN(C2=C1N(C3=CC=CC=C3NC2=O)C(=O)CCN(C)C)C
InChI
InChI=1S/C18H22N4O2/c1-12-11-21(4)17-16(12)22(15(23)9-10-20(2)3)14-8-6-5-7-13(14)19-18(17)24/h5-8,11H,9-10H2,1-4H3,(H,19,24)
InChIKey
AKWRYCHGAVNVQC-UHFFFAOYSA-N
Compound name
10-[3-(dimethylamino)propanoyl]-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

326.1743 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 178.1
[M+Na]+ 349.16352 186.1
[M-H]- 325.16702 181.8
[M+NH4]+ 344.20812 191.7
[M+K]+ 365.13746 185.7
[M+H-H2O]+ 309.17156 169.4
[M+HCOO]- 371.17250 194.2
[M+CH3COO]- 385.18815 215.9
[M+Na-2H]- 347.14897 178.7
[M]+ 326.17375 178.0
[M]- 326.17485 178.0
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

patents stripe