CID 100488

63931-86-2

Structural Information

Molecular Formula
C14H17ClN4O2
SMILES
CCN(CC)C(=O)C1=NNC2=C(C=C(C=C2)Cl)C(=O)N1C
InChI
InChI=1S/C14H17ClN4O2/c1-4-19(5-2)14(21)12-17-16-11-7-6-9(15)8-10(11)13(20)18(12)3/h6-8,16H,4-5H2,1-3H3
InChIKey
SAGGICLQTYHZMX-UHFFFAOYSA-N
Compound name
7-chloro-N,N-diethyl-4-methyl-5-oxo-1H-1,2,4-benzotriazepine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11128 166.0
[M+Na]+ 331.09322 174.8
[M-H]- 307.09672 168.1
[M+NH4]+ 326.13782 178.5
[M+K]+ 347.06716 175.3
[M+H-H2O]+ 291.10126 156.9
[M+HCOO]- 353.10220 178.7
[M+CH3COO]- 367.11785 209.3
[M+Na-2H]- 329.07867 168.9
[M]+ 308.10345 166.5
[M]- 308.10455 166.5
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.