CID 49867722

(s)-2-[4-(aminomethyl)-1h-1,2,3-triazol-1-yl]-4-methylpentanoic acid

Structural Information

Molecular Formula
C9H16N4O2
SMILES
CC(C)C[C@@H](C(=O)O)N1C=C(N=N1)CN
InChI
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKey
IAMZCZOWEDXWHW-QMMMGPOBSA-N
Compound name
(2S)-2-[4-(aminomethyl)triazol-1-yl]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

212.12732 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13460 149.2
[M+Na]+ 235.11654 155.6
[M-H]- 211.12004 147.3
[M+NH4]+ 230.16114 164.4
[M+K]+ 251.09048 154.3
[M+H-H2O]+ 195.12458 141.2
[M+HCOO]- 257.12552 167.2
[M+CH3COO]- 271.14117 188.3
[M+Na-2H]- 233.10199 149.6
[M]+ 212.12677 148.4
[M]- 212.12787 148.4
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