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

7
Patents

248.05792 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.065196 152.6
[M+Na]+ 271.047138 158.7
[M-H]- 247.050644 149.6
[M+NH4]+ 266.091743 165.7
[M+K]+ 287.021078 157.1
[M+H-H2O]+ 231.055180 145.8
[M+HCOO]- 293.056121 163.5
[M+CH3COO]- 307.071771 186.4
[M+Na-2H]- 269.032586 152.8
[M]+ 248.05737142 152.6
[M]- 248.05846858 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

literature stripe

Patent stripe

patents stripe