CID 3048704

Brn 0701409

Structural Information

Molecular Formula
C14H17ClN4O3
SMILES
CN1C(=O)C2=C(C=CC(=C2)Cl)NN=C1C(=O)OCCN(C)C
InChI
InChI=1S/C14H17ClN4O3/c1-18(2)6-7-22-14(21)12-17-16-11-5-4-9(15)8-10(11)13(20)19(12)3/h4-5,8,16H,6-7H2,1-3H3
InChIKey
DWJNGHPUBFPVKP-UHFFFAOYSA-N
Compound name
2-(dimethylamino)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

324.0989 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10618 168.4
[M+Na]+ 347.08812 177.1
[M-H]- 323.09162 170.6
[M+NH4]+ 342.13272 180.2
[M+K]+ 363.06206 178.3
[M+H-H2O]+ 307.09616 159.1
[M+HCOO]- 369.09710 181.4
[M+CH3COO]- 383.11275 211.3
[M+Na-2H]- 345.07357 171.5
[M]+ 324.09835 170.2
[M]- 324.09945 170.2
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.