CID 112671

Einecs 264-223-7

Structural Information

Molecular Formula
C15H18N6O6S
SMILES
CC(=O)NC1=C(C=CC(=C1OC)NCC(CO)O)N=NC2=NC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C15H18N6O6S/c1-8(23)18-13-10(19-20-15-17-6-12(28-15)21(25)26)3-4-11(14(13)27-2)16-5-9(24)7-22/h3-4,6,9,16,22,24H,5,7H2,1-2H3,(H,18,23)
InChIKey
JISSCSLVNOPLGN-UHFFFAOYSA-N
Compound name
N-[3-(2,3-dihydroxypropylamino)-2-methoxy-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.10086 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10814 185.1
[M+Na]+ 433.09008 187.4
[M-H]- 409.09358 190.7
[M+NH4]+ 428.13468 193.7
[M+K]+ 449.06402 181.1
[M+H-H2O]+ 393.09812 179.7
[M+HCOO]- 455.09906 206.8
[M+CH3COO]- 469.11471 224.3
[M+Na-2H]- 431.07553 189.4
[M]+ 410.10031 186.8
[M]- 410.10141 186.8
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.