CID 61336

Sudan black b

Structural Information

Molecular Formula
C29H24N6
SMILES
CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)C
InChI
InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3
InChIKey
YCUVUDODLRLVIC-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

225
References

11570
Patents

456.20624 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.21352 207.6
[M+Na]+ 479.19546 215.0
[M-H]- 455.19896 218.0
[M+NH4]+ 474.24006 217.6
[M+K]+ 495.16940 206.5
[M+H-H2O]+ 439.20350 192.0
[M+HCOO]- 501.20444 229.4
[M+CH3COO]- 515.22009 215.5
[M+Na-2H]- 477.18091 219.3
[M]+ 456.20569 207.7
[M]- 456.20679 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe