CID 71305814

1251003-87-8

Structural Information

Molecular Formula
C13H22N4O2
SMILES
CC(C)(C)OC(=O)N1CC(CN2C=CN=C2C1)CN
InChI
InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-10(6-14)7-16-5-4-15-11(16)9-17/h4-5,10H,6-9,14H2,1-3H3
InChIKey
BVMBLIGDHBQPMS-UHFFFAOYSA-N
Compound name
tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1743 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.18158 161.8
[M+Na]+ 289.16352 167.1
[M-H]- 265.16702 163.3
[M+NH4]+ 284.20812 176.1
[M+K]+ 305.13746 169.0
[M+H-H2O]+ 249.17156 152.9
[M+HCOO]- 311.17250 177.0
[M+CH3COO]- 325.18815 199.4
[M+Na-2H]- 287.14897 164.2
[M]+ 266.17375 158.2
[M]- 266.17485 158.2
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.