CID 72720796

Ec 938-816-2

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
COC(=O)CSC1=NN=CN1C2=CC=C(C3=CC=CC=C32)C4CC4
InChI
InChI=1S/C18H17N3O2S/c1-23-17(22)10-24-18-20-19-11-21(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-9,11-12H,6-7,10H2,1H3
InChIKey
COTUIISAXUDHPP-UHFFFAOYSA-N
Compound name
methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

339.10416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11144 181.2
[M+Na]+ 362.09338 193.1
[M-H]- 338.09688 188.9
[M+NH4]+ 357.13798 189.7
[M+K]+ 378.06732 186.1
[M+H-H2O]+ 322.10142 172.4
[M+HCOO]- 384.10236 197.7
[M+CH3COO]- 398.11801 191.7
[M+Na-2H]- 360.07883 182.1
[M]+ 339.10361 189.4
[M]- 339.10471 189.4
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

patents stripe