CID 25417643

7-chloro-1,2,3,5-tetrahydrobenzo[e][1,4]diazepine-4-carboxylic acid tert-butyl ester

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]+ 283.120776 160.3
[M+Na]+ 305.102718 167.2
[M-H]- 281.106224 161.7
[M+NH4]+ 300.147323 174.5
[M+K]+ 321.076658 167.2
[M+H-H2O]+ 265.110760 153.5
[M+HCOO]- 327.111701 169.9
[M+CH3COO]- 341.127351 196.7
[M+Na-2H]- 303.088166 164.6
[M]+ 282.11295142 157.7
[M]- 282.11404858 157.7
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

patents stripe