CID 3048705

Brn 0703453

Structural Information

Molecular Formula
C16H21ClN4O3
SMILES
CCN(CC)CCOC(=O)C1=NNC2=C(C=C(C=C2)Cl)C(=O)N1C
InChI
InChI=1S/C16H21ClN4O3/c1-4-21(5-2)8-9-24-16(23)14-19-18-13-7-6-11(17)10-12(13)15(22)20(14)3/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKey
OIFYLPDFKMZSOH-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 7-chloro-4-methyl-5-oxo-1H-1,2,4-benzotriazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13022 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13750 177.1
[M+Na]+ 375.11944 184.9
[M-H]- 351.12294 178.9
[M+NH4]+ 370.16404 187.8
[M+K]+ 391.09338 185.8
[M+H-H2O]+ 335.12748 167.4
[M+HCOO]- 397.12842 189.4
[M+CH3COO]- 411.14407 216.8
[M+Na-2H]- 373.10489 179.2
[M]+ 352.12967 179.6
[M]- 352.13077 179.6
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.