CID 416728

Nsc81291

Structural Information

Molecular Formula
C13H10F2N4O5S
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2F)NCS(=O)(=O)O)F)[N+](=O)[O-]
InChI
InChI=1S/C13H10F2N4O5S/c14-11-5-9(16-7-25(22,23)24)6-12(15)13(11)18-17-8-1-3-10(4-2-8)19(20)21/h1-6,16H,7H2,(H,22,23,24)
InChIKey
AOUBSHJNEDHSIG-UHFFFAOYSA-N
Compound name
[3,5-difluoro-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.034 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04128 172.7
[M+Na]+ 395.02322 179.2
[M-H]- 371.02672 178.3
[M+NH4]+ 390.06782 183.5
[M+K]+ 410.99716 170.8
[M+H-H2O]+ 355.03126 166.3
[M+HCOO]- 417.03220 194.4
[M+CH3COO]- 431.04785 214.8
[M+Na-2H]- 393.00867 180.2
[M]+ 372.03345 171.8
[M]- 372.03455 171.8
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.