CID 3048713

Brn 0721674

Structural Information

Molecular Formula
C21H23ClN4O3
SMILES
CCN(CC)CCOC(=O)C1=NNC2=C(C=C(C=C2)Cl)C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C21H23ClN4O3/c1-3-25(4-2)12-13-29-21(28)19-24-23-18-11-10-15(22)14-17(18)20(27)26(19)16-8-6-5-7-9-16/h5-11,14,23H,3-4,12-13H2,1-2H3
InChIKey
RWIMQZYSTGSLQX-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 7-chloro-5-oxo-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.14587 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15315 196.0
[M+Na]+ 437.13509 203.0
[M-H]- 413.13859 200.4
[M+NH4]+ 432.17969 203.7
[M+K]+ 453.10903 202.5
[M+H-H2O]+ 397.14313 184.8
[M+HCOO]- 459.14407 207.8
[M+CH3COO]- 473.15972 226.8
[M+Na-2H]- 435.12054 197.8
[M]+ 414.14532 197.8
[M]- 414.14642 197.8
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.