CID 75053

2137-27-1

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CN(C)CCC[N+]1(C2=CC=CC=C2C(=O)NC3=CC=CC=C31)[O-]
InChI
InChI=1S/C18H21N3O2/c1-20(2)12-7-13-21(23)16-10-5-3-8-14(16)18(22)19-15-9-4-6-11-17(15)21/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,22)
InChIKey
SKTDURPTKBSEES-UHFFFAOYSA-N
Compound name
11-[3-(dimethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1634 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.17068 172.6
[M+Na]+ 334.15262 178.6
[M-H]- 310.15612 175.2
[M+NH4]+ 329.19722 186.8
[M+K]+ 350.12656 172.9
[M+H-H2O]+ 294.16066 168.8
[M+HCOO]- 356.16160 188.7
[M+CH3COO]- 370.17725 201.5
[M+Na-2H]- 332.13807 180.6
[M]+ 311.16285 167.8
[M]- 311.16395 167.9
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

No patent data available for this compound.