CID 14299898

Triazamate acid

Structural Information

Molecular Formula
C11H18N4O3S
SMILES
CC(C)(C)C1=NN(C(=N1)SCC(=O)O)C(=O)N(C)C
InChI
InChI=1S/C11H18N4O3S/c1-11(2,3)8-12-9(19-6-7(16)17)15(13-8)10(18)14(4)5/h6H2,1-5H3,(H,16,17)
InChIKey
AFBLYMRPEFNRJG-UHFFFAOYSA-N
Compound name
2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

87
Patents

286.10995 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.117226 166.6
[M+Na]+ 309.099168 174.2
[M-H]- 285.102674 167.2
[M+NH4]+ 304.143773 180.9
[M+K]+ 325.073108 173.1
[M+H-H2O]+ 269.107210 159.6
[M+HCOO]- 331.108151 179.7
[M+CH3COO]- 345.123801 201.8
[M+Na-2H]- 307.084616 165.2
[M]+ 286.10940142 172.0
[M]- 286.11049858 172.0
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