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

6
Patents

326.1743 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.181576 178.1
[M+Na]+ 349.163518 186.1
[M-H]- 325.167024 181.8
[M+NH4]+ 344.208123 191.7
[M+K]+ 365.137458 185.7
[M+H-H2O]+ 309.171560 169.4
[M+HCOO]- 371.172501 194.2
[M+CH3COO]- 385.188151 215.9
[M+Na-2H]- 347.148966 178.7
[M]+ 326.17375142 178.0
[M]- 326.17484858 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