CID 3068587

83621-99-2

Structural Information

Molecular Formula
C21H28N4O2
SMILES
CCCN(CCC)CC(=O)N1C2=CC=CC=C2NC(=O)C3=C1C(=CN3C)C
InChI
InChI=1S/C21H28N4O2/c1-5-11-24(12-6-2)14-18(26)25-17-10-8-7-9-16(17)22-21(27)20-19(25)15(3)13-23(20)4/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,22,27)
InChIKey
KXMPBNFHIHLBEU-UHFFFAOYSA-N
Compound name
10-[2-(dipropylamino)acetyl]-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

368.22122 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22850 191.2
[M+Na]+ 391.21044 197.9
[M-H]- 367.21394 194.4
[M+NH4]+ 386.25504 203.2
[M+K]+ 407.18438 196.9
[M+H-H2O]+ 351.21848 182.0
[M+HCOO]- 413.21942 206.3
[M+CH3COO]- 427.23507 224.2
[M+Na-2H]- 389.19589 190.3
[M]+ 368.22067 192.0
[M]- 368.22177 192.0
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