CID 3048712

Brn 0717056

Structural Information

Molecular Formula
C19H19ClN4O3
SMILES
CN(C)CCOC(=O)C1=NNC2=C(C=C(C=C2)Cl)C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C19H19ClN4O3/c1-23(2)10-11-27-19(26)17-22-21-16-9-8-13(20)12-15(16)18(25)24(17)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3
InChIKey
FHQHXPQTSLIGQC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)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

386.11456 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12184 187.5
[M+Na]+ 409.10378 195.4
[M-H]- 385.10728 192.2
[M+NH4]+ 404.14838 196.3
[M+K]+ 425.07772 195.2
[M+H-H2O]+ 369.11182 176.7
[M+HCOO]- 431.11276 200.0
[M+CH3COO]- 445.12841 221.4
[M+Na-2H]- 407.08923 190.3
[M]+ 386.11401 188.7
[M]- 386.11511 188.7
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.