CID 9567623

2-[(3-methyl-1h-1,2,4-triazol-5-yl)sulfanyl]-n-[(e)-1-(4-nitrophenyl)ethylideneamino]acetamide

Structural Information

Molecular Formula
C13H14N6O3S
SMILES
CC1=NC(=NN1)SCC(=O)N/N=C(\C)/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H14N6O3S/c1-8(10-3-5-11(6-4-10)19(21)22)15-17-12(20)7-23-13-14-9(2)16-18-13/h3-6H,7H2,1-2H3,(H,17,20)(H,14,16,18)/b15-8+
InChIKey
VNUVFGIZFAEXGR-OVCLIPMQSA-N
Compound name
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09208 171.3
[M+Na]+ 357.07402 176.4
[M-H]- 333.07752 174.8
[M+NH4]+ 352.11862 181.5
[M+K]+ 373.04796 168.0
[M+H-H2O]+ 317.08206 166.3
[M+HCOO]- 379.08300 189.4
[M+CH3COO]- 393.09865 204.5
[M+Na-2H]- 355.05947 175.2
[M]+ 334.08425 170.2
[M]- 334.08535 170.2
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.