CID 3048707

Brn 0709089

Structural Information

Molecular Formula
C15H18ClN5O2
SMILES
CN1CCN(CC1)C(=O)C2=NNC3=C(C=C(C=C3)Cl)C(=O)N2C
InChI
InChI=1S/C15H18ClN5O2/c1-19-5-7-21(8-6-19)15(23)13-18-17-12-4-3-10(16)9-11(12)14(22)20(13)2/h3-4,9,17H,5-8H2,1-2H3
InChIKey
YLTLOHVSAGXAFW-UHFFFAOYSA-N
Compound name
7-chloro-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1149 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12218 177.4
[M+Na]+ 358.10412 186.0
[M-H]- 334.10762 177.9
[M+NH4]+ 353.14872 185.3
[M+K]+ 374.07806 184.1
[M+H-H2O]+ 318.11216 164.9
[M+HCOO]- 380.11310 182.7
[M+CH3COO]- 394.12875 185.1
[M+Na-2H]- 356.08957 178.3
[M]+ 335.11435 172.5
[M]- 335.11545 172.5
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.