CID 135730769

Reactive red 194

Structural Information

Molecular Formula
C27H22ClN7O16S5
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)CCOS(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN7O16S5/c28-25-31-26(29-15-4-3-5-16(12-15)52(37,38)9-8-51-56(48,49)50)33-27(32-25)30-19-13-17(53(39,40)41)10-14-11-21(55(45,46)47)23(24(36)22(14)19)35-34-18-6-1-2-7-20(18)54(42,43)44/h1-7,10-13,36H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)
InChIKey
NQOLWTKGTOCEPU-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

894.9415 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.94878 236.4
[M+Na]+ 917.93072 244.7
[M+NH4]+ 912.97532 241.4
[M+K]+ 933.90466 243.6
[M-H]- 893.93422 236.3
[M+Na-2H]- 915.91617 262.7
[M]+ 894.94095 239.7
[M]- 894.94205 239.7
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

patents stripe