CID 25417642

886364-30-3

Structural Information

Molecular Formula
C14H19BrN2O2
SMILES
CC(C)(C)OC(=O)N1CCNC2=C(C1)C=C(C=C2)Br
InChI
InChI=1S/C14H19BrN2O2/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
XTVVPYZXTUZWFG-UHFFFAOYSA-N
Compound name
tert-butyl 7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

326.063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07028 163.7
[M+Na]+ 349.05222 171.9
[M-H]- 325.05572 167.7
[M+NH4]+ 344.09682 178.9
[M+K]+ 365.02616 165.1
[M+H-H2O]+ 309.06026 163.0
[M+HCOO]- 371.06120 175.6
[M+CH3COO]- 385.07685 202.0
[M+Na-2H]- 347.03767 169.1
[M]+ 326.06245 177.1
[M]- 326.06355 177.1
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

patents stripe