CID 3088749

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

Structural Information

Molecular Formula
C16H11N5O6S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H11N5O6S/c22-14(23)9-28-16-18-17-15(19(16)11-4-2-1-3-5-11)10-6-12(20(24)25)8-13(7-10)21(26)27/h1-8H,9H2,(H,22,23)
InChIKey
KOQNQTRNJACYIR-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.043 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05028 187.7
[M+Na]+ 424.03222 191.6
[M-H]- 400.03572 193.3
[M+NH4]+ 419.07682 193.0
[M+K]+ 440.00616 178.5
[M+H-H2O]+ 384.04026 186.1
[M+HCOO]- 446.04120 203.4
[M+CH3COO]- 460.05685 205.0
[M+Na-2H]- 422.01767 193.3
[M]+ 401.04245 185.3
[M]- 401.04355 185.3
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.