CID 162527

42783-06-2

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 206.4
[M+Na]+ 488.08465 212.0
[M+NH4]+ 483.12925 214.8
[M+K]+ 504.05859 220.0
[M-H]- 464.08815 203.3
[M+Na-2H]- 486.07010 202.0
[M]+ 465.09488 208.5
[M]- 465.09598 208.5
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