CID 440274

N(alpha),n(alpha)-dimethyl-l-histidine

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CN(C)[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
InChIKey
IMOBSLOLPCWZKQ-ZETCQYMHSA-N
Compound name
(2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

205
Patents

183.10077 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.108046 140.7
[M+Na]+ 206.089988 146.4
[M-H]- 182.093494 140.3
[M+NH4]+ 201.134593 158.2
[M+K]+ 222.063928 145.8
[M+H-H2O]+ 166.098030 133.2
[M+HCOO]- 228.098971 160.9
[M+CH3COO]- 242.114621 181.8
[M+Na-2H]- 204.075436 143.3
[M]+ 183.10022142 139.5
[M]- 183.10131858 139.5
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