CID 43081785

1040081-91-1

Structural Information

Molecular Formula
C8H16N2O2
SMILES
CN1CCCN(CC1)CC(=O)O
InChI
InChI=1S/C8H16N2O2/c1-9-3-2-4-10(6-5-9)7-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKey
AFADJPINXSRBIF-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,4-diazepan-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

172.12119 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.12847 133.2
[M+Na]+ 195.11041 136.8
[M-H]- 171.11391 133.3
[M+NH4]+ 190.15501 148.8
[M+K]+ 211.08435 140.2
[M+H-H2O]+ 155.11845 125.8
[M+HCOO]- 217.11939 148.8
[M+CH3COO]- 231.13504 179.4
[M+Na-2H]- 193.09586 136.6
[M]+ 172.12064 126.6
[M]- 172.12174 126.6
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