CID 25417645

886364-36-9

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 157.7
[M+Na]+ 289.13229 165.9
[M+NH4]+ 284.17689 163.0
[M+K]+ 305.10623 162.8
[M-H]- 265.13579 155.8
[M+Na-2H]- 287.11774 160.8
[M]+ 266.14252 158.1
[M]- 266.14362 158.1
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.