CID 86810

C.i. reactive yellow 14

Structural Information

Molecular Formula
C20H21ClN4O11S3
SMILES
CC1=CC(=CC(=C1N2C(=O)C(C(=N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)OC)Cl)S(=O)(=O)O
InChI
InChI=1S/C20H21ClN4O11S3/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34)
InChIKey
ODMWHWYCTSAJOL-UHFFFAOYSA-N
Compound name
3-chloro-4-[4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

72
Patents

624.00574 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.01302 236.5
[M+Na]+ 646.99496 241.7
[M-H]- 622.99846 242.9
[M+NH4]+ 642.03956 237.3
[M+K]+ 662.96890 236.7
[M+H-H2O]+ 607.00300 230.2
[M+HCOO]- 669.00394 237.1
[M+CH3COO]- 683.01959 254.8
[M+Na-2H]- 644.98041 242.7
[M]+ 624.00519 247.6
[M]- 624.00629 247.6
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.