CID 6880242

478257-54-4

Structural Information

Molecular Formula
C16H12ClN5O3S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H12ClN5O3S/c1-25-14-5-3-2-4-12(14)15-19-20-16(26)21(15)18-9-10-8-11(22(23)24)6-7-13(10)17/h2-9H,1H3,(H,20,26)/b18-9+
InChIKey
IPIYSEOOFIFQNE-GIJQJNRQSA-N
Compound name
4-[(E)-(2-chloro-5-nitrophenyl)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

389.03494 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04222 187.3
[M+Na]+ 412.02416 196.3
[M-H]- 388.02766 194.4
[M+NH4]+ 407.06876 196.7
[M+K]+ 427.99810 184.6
[M+H-H2O]+ 372.03220 182.3
[M+HCOO]- 434.03314 201.7
[M+CH3COO]- 448.04879 210.9
[M+Na-2H]- 410.00961 190.2
[M]+ 389.03439 189.9
[M]- 389.03549 189.9
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.