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]+ 287.11723 166.6
[M+Na]+ 309.09917 174.2
[M-H]- 285.10267 167.2
[M+NH4]+ 304.14377 180.9
[M+K]+ 325.07311 173.1
[M+H-H2O]+ 269.10721 159.6
[M+HCOO]- 331.10815 179.7
[M+CH3COO]- 345.12380 201.8
[M+Na-2H]- 307.08462 165.2
[M]+ 286.10940 172.0
[M]- 286.11050 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.