CID 162527

C.i. disperse blue 284

Structural Information

Molecular Formula
C18H19N5O8S
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=C(C=C(S2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O8S/c1-12(24)30-9-7-21(8-10-31-13(2)25)15-5-3-14(4-6-15)19-20-18-16(22(26)27)11-17(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3
InChIKey
YPNBSXJSFUWYMV-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

465.09543 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.10271 208.0
[M+Na]+ 488.08465 207.6
[M-H]- 464.08815 236.1
[M+NH4]+ 483.12925 241.9
[M+K]+ 504.05859 199.3
[M+H-H2O]+ 448.09269 205.9
[M+HCOO]- 510.09363 243.3
[M+CH3COO]- 524.10928 230.7
[M+Na-2H]- 486.07010 212.2
[M]+ 465.09488 219.6
[M]- 465.09598 219.6
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

patents stripe