CID 69602

N-acetylhistamine

Structural Information

Molecular Formula
C7H11N3O
SMILES
CC(=O)NCCC1=CN=CN1
InChI
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
InChIKey
XJWPISBUKWZALE-UHFFFAOYSA-N
Compound name
N-[2-(1H-imidazol-5-yl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

394
Patents

153.09021 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.09749 132.7
[M+Na]+ 176.07943 139.6
[M-H]- 152.08293 132.3
[M+NH4]+ 171.12403 151.8
[M+K]+ 192.05337 137.8
[M+H-H2O]+ 136.08747 125.4
[M+HCOO]- 198.08841 155.0
[M+CH3COO]- 212.10406 174.2
[M+Na-2H]- 174.06488 138.2
[M]+ 153.08966 131.0
[M]- 153.09076 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe