CID 25417643

886364-33-6

Structural Information

Molecular Formula
C14H19ClN2O2
SMILES
CC(C)(C)OC(=O)N1CCNC2=C(C1)C=C(C=C2)Cl
InChI
InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-5-4-11(15)8-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3
InChIKey
SVDLJDXSVLNEGB-UHFFFAOYSA-N
Compound name
tert-butyl 7-chloro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

282.1135 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12078 161.4
[M+Na]+ 305.10272 171.3
[M+NH4]+ 300.14732 167.7
[M+K]+ 321.07666 167.2
[M-H]- 281.10622 161.0
[M+Na-2H]- 303.08817 165.2
[M]+ 282.11295 162.9
[M]- 282.11405 162.9
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

patents stripe