CID 107372578

1695643-91-4

Structural Information

Molecular Formula
C15H22N4O4
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C2=NC=C(N=C2)C(=O)O
InChI
InChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-6-4-5-18(7-8-19)12-10-16-11(9-17-12)13(20)21/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKey
UVKMMIWKJWHHFI-UHFFFAOYSA-N
Compound name
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1641 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17138 172.4
[M+Na]+ 345.15332 176.2
[M-H]- 321.15682 173.4
[M+NH4]+ 340.19792 179.6
[M+K]+ 361.12726 179.1
[M+H-H2O]+ 305.16136 161.5
[M+HCOO]- 367.16230 182.9
[M+CH3COO]- 381.17795 204.3
[M+Na-2H]- 343.13877 174.1
[M]+ 322.16355 168.0
[M]- 322.16465 168.0
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.