CID 172524

Chromate(1-), bis(5-(aminosulfonyl)-2-((1-(3-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-4-yl)azo)benzoato(2-))-, sodium

Structural Information

Molecular Formula
C17H14ClN5O5S
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)Cl)N=NC3=C(C=C(C=C3)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C17H14ClN5O5S/c1-9-15(16(24)23(22-9)11-4-2-10(18)3-5-11)21-20-14-7-6-12(29(19,27)28)8-13(14)17(25)26/h2-8,22H,1H3,(H,25,26)(H2,19,27,28)
InChIKey
ZZSRVSPUTPDTJI-UHFFFAOYSA-N
Compound name
2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0404 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.04768 197.2
[M+Na]+ 458.02962 208.0
[M+NH4]+ 453.07422 200.6
[M+K]+ 474.00356 204.1
[M-H]- 434.03312 200.0
[M+Na-2H]- 456.01507 203.1
[M]+ 435.03985 199.8
[M]- 435.04095 199.8
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.