CID 6879322

478256-88-1

Structural Information

Molecular Formula
C18H19N5OS
SMILES
CN(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C18H19N5OS/c1-22(2)14-10-8-13(9-11-14)12-19-23-17(20-21-18(23)25)15-6-4-5-7-16(15)24-3/h4-12H,1-3H3,(H,21,25)/b19-12+
InChIKey
QHKWCQWGPVIWSS-XDHOZWIPSA-N
Compound name
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13104 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13832 183.4
[M+Na]+ 376.12026 192.7
[M-H]- 352.12376 191.7
[M+NH4]+ 371.16486 195.0
[M+K]+ 392.09420 186.4
[M+H-H2O]+ 336.12830 173.1
[M+HCOO]- 398.12924 202.8
[M+CH3COO]- 412.14489 194.1
[M+Na-2H]- 374.10571 184.1
[M]+ 353.13049 187.3
[M]- 353.13159 187.3
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.