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]+ 283.12078 160.3
[M+Na]+ 305.10272 167.2
[M-H]- 281.10622 161.7
[M+NH4]+ 300.14732 174.5
[M+K]+ 321.07666 167.2
[M+H-H2O]+ 265.11076 153.5
[M+HCOO]- 327.11170 169.9
[M+CH3COO]- 341.12735 196.7
[M+Na-2H]- 303.08817 164.6
[M]+ 282.11295 157.7
[M]- 282.11405 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