CID 267800

21271-66-9

Structural Information

Molecular Formula
C16H22N6O4S
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NCCC2=CC=C(C=C2)S(=O)(=O)N)N)N
InChI
InChI=1S/C16H22N6O4S/c1-2-26-16(23)22-13-9-12(14(17)15(18)21-13)20-8-7-10-3-5-11(6-4-10)27(19,24)25/h3-6,9H,2,7-8,17H2,1H3,(H2,19,24,25)(H4,18,20,21,22,23)
InChIKey
LLNJIXHAGCNTAZ-UHFFFAOYSA-N
Compound name
ethyl N-[5,6-diamino-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

394.14233 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14961 187.9
[M+Na]+ 417.13155 192.8
[M-H]- 393.13505 191.9
[M+NH4]+ 412.17615 195.8
[M+K]+ 433.10549 188.2
[M+H-H2O]+ 377.13959 178.1
[M+HCOO]- 439.14053 206.6
[M+CH3COO]- 453.15618 230.6
[M+Na-2H]- 415.11700 190.2
[M]+ 394.14178 187.3
[M]- 394.14288 187.3
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