CID 3456551

86671-69-4

Structural Information

Molecular Formula
C11H13N5OS2
SMILES
CC1=NNC(=S)N1NC(=S)NC2=CC=C(C=C2)OC
InChI
InChI=1S/C11H13N5OS2/c1-7-13-14-11(19)16(7)15-10(18)12-8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,14,19)(H2,12,15,18)
InChIKey
BRQNRZAODJNKGY-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.05615 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06343 162.3
[M+Na]+ 318.04537 172.0
[M-H]- 294.04887 164.7
[M+NH4]+ 313.08997 175.6
[M+K]+ 334.01931 164.6
[M+H-H2O]+ 278.05341 154.9
[M+HCOO]- 340.05435 174.0
[M+CH3COO]- 354.07000 200.3
[M+Na-2H]- 316.03082 162.2
[M]+ 295.05560 163.1
[M]- 295.05670 163.1
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.