CID 86306

Triazamate

Structural Information

Molecular Formula
C13H22N4O3S
SMILES
CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C
InChI
InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3
InChIKey
NKNFWVNSBIXGLL-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

28297
Patents

314.14127 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14855 175.2
[M+Na]+ 337.13049 182.5
[M-H]- 313.13399 176.9
[M+NH4]+ 332.17509 189.1
[M+K]+ 353.10443 181.8
[M+H-H2O]+ 297.13853 167.6
[M+HCOO]- 359.13947 189.1
[M+CH3COO]- 373.15512 209.5
[M+Na-2H]- 335.11594 173.3
[M]+ 314.14072 183.1
[M]- 314.14182 183.1
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