CID 3088002

116850-56-7

Structural Information

Molecular Formula
C14H13N3OS
SMILES
CN1C(=NN=C1S(=O)C)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C14H13N3OS/c1-17-13(15-16-14(17)19(2)18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKey
FDTVBXXBCICJCZ-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfinyl-5-naphthalen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

271.07794 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08522 159.4
[M+Na]+ 294.06716 171.9
[M-H]- 270.07066 164.7
[M+NH4]+ 289.11176 175.7
[M+K]+ 310.04110 166.4
[M+H-H2O]+ 254.07520 151.4
[M+HCOO]- 316.07614 176.4
[M+CH3COO]- 330.09179 172.2
[M+Na-2H]- 292.05261 162.3
[M]+ 271.07739 164.8
[M]- 271.07849 164.8
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