CID 25417645

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

Structural Information

Molecular Formula
C14H19FN2O2
SMILES
CC(C)(C)OC(=O)N1CCNC2=C(C1)C=C(C=C2)F
InChI
InChI=1S/C14H19FN2O2/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
XOWTYCCSUQXXJG-UHFFFAOYSA-N
Compound name
tert-butyl 7-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.14307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15035 156.4
[M+Na]+ 289.13229 161.9
[M-H]- 265.13579 156.7
[M+NH4]+ 284.17689 170.1
[M+K]+ 305.10623 163.1
[M+H-H2O]+ 249.14033 148.8
[M+HCOO]- 311.14127 169.1
[M+CH3COO]- 325.15692 195.7
[M+Na-2H]- 287.11774 160.5
[M]+ 266.14252 150.9
[M]- 266.14362 150.9
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

No patent data available for this compound.