CID 10014888

120701-87-3

Structural Information

Molecular Formula
C7H12N4O4S
SMILES
C[C@](CN1C=CN=N1)([C@H](C(=O)O)N)S(=O)O
InChI
InChI=1S/C7H12N4O4S/c1-7(16(14)15,5(8)6(12)13)4-11-3-2-9-10-11/h2-3,5H,4,8H2,1H3,(H,12,13)(H,14,15)/t5-,7-/m0/s1
InChIKey
HTKDZWPPZOALOH-FSPLSTOPSA-N
Compound name
(2S,3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9
Patents

248.05792 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06520 152.6
[M+Na]+ 271.04714 158.7
[M-H]- 247.05064 149.6
[M+NH4]+ 266.09174 165.7
[M+K]+ 287.02108 157.1
[M+H-H2O]+ 231.05518 145.8
[M+HCOO]- 293.05612 163.5
[M+CH3COO]- 307.07177 186.4
[M+Na-2H]- 269.03259 152.8
[M]+ 248.05737 152.6
[M]- 248.05847 152.6
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