CID 3088747

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

Structural Information

Molecular Formula
C17H13N5O6S
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O6S/c1-10-4-2-3-5-14(10)20-16(18-19-17(20)29-9-15(23)24)11-6-12(21(25)26)8-13(7-11)22(27)28/h2-8H,9H2,1H3,(H,23,24)
InChIKey
TWYLBSOLLHFFTA-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dinitrophenyl)-4-(2-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 192.7
[M+Na]+ 438.04787 196.9
[M-H]- 414.05137 198.4
[M+NH4]+ 433.09247 197.6
[M+K]+ 454.02181 183.5
[M+H-H2O]+ 398.05591 191.1
[M+HCOO]- 460.05685 207.9
[M+CH3COO]- 474.07250 209.0
[M+Na-2H]- 436.03332 197.2
[M]+ 415.05810 190.9
[M]- 415.05920 190.9
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.