CID 3088748

Acetic acid, ((5-(3,5-dinitrophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl)thio)-

Structural Information

Molecular Formula
C17H13N5O6S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O6S/c1-10-2-4-12(5-3-10)20-16(18-19-17(20)29-9-15(23)24)11-6-13(21(25)26)8-14(7-11)22(27)28/h2-8H,9H2,1H3,(H,23,24)
InChIKey
OYOKJEPOORLPLY-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dinitrophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.05865 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.06593 190.3
[M+Na]+ 438.04787 203.3
[M+NH4]+ 433.09247 194.3
[M+K]+ 454.02181 203.8
[M-H]- 414.05137 194.9
[M+Na-2H]- 436.03332 196.0
[M]+ 415.05810 193.4
[M]- 415.05920 193.4
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.