CID 736813

Tert-butyl n-[(4-methyl-5-sulfanyl-4h-1,2,4-triazol-3-yl)methyl]carbamate

Structural Information

Molecular Formula
C9H16N4O2S
SMILES
CC(C)(C)OC(=O)NCC1=NNC(=S)N1C
InChI
InChI=1S/C9H16N4O2S/c1-9(2,3)15-8(14)10-5-6-11-12-7(16)13(6)4/h5H2,1-4H3,(H,10,14)(H,12,16)
InChIKey
LPNDBGSFUXFDQF-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

30
Patents

244.0994 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.106676 156.9
[M+Na]+ 267.088618 165.8
[M-H]- 243.092124 156.2
[M+NH4]+ 262.133223 172.4
[M+K]+ 283.062558 162.5
[M+H-H2O]+ 227.096660 150.2
[M+HCOO]- 289.097601 170.9
[M+CH3COO]- 303.113251 189.6
[M+Na-2H]- 265.074066 157.5
[M]+ 244.09885142 159.4
[M]- 244.09994858 159.4
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