CID 71695394

Tert-butyl decahydro-1h-1,4-benzodiazepine-4-carboxylate

Structural Information

Molecular Formula
C14H26N2O2
SMILES
CC(C)(C)OC(=O)N1CCNC2CCCCC2C1
InChI
InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h11-12,15H,4-10H2,1-3H3
InChIKey
HRQAUZRRQQJTJN-UHFFFAOYSA-N
Compound name
tert-butyl 1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.19943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.206706 158.9
[M+Na]+ 277.188648 160.4
[M-H]- 253.192154 158.9
[M+NH4]+ 272.233253 172.5
[M+K]+ 293.162588 162.1
[M+H-H2O]+ 237.196690 151.6
[M+HCOO]- 299.197631 168.3
[M+CH3COO]- 313.213281 193.2
[M+Na-2H]- 275.174096 161.1
[M]+ 254.19888142 149.9
[M]- 254.19997858 149.9
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.