CID 516579

56044-10-1

Structural Information

Molecular Formula
C13H18N6O2S
SMILES
CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C13H18N6O2S/c1-18-4-6-19(7-5-18)22(20,21)9-2-3-11-10(8-9)12(14)17-13(15)16-11/h2-3,8H,4-7H2,1H3,(H4,14,15,16,17)
InChIKey
WJIPXNDWOWNFHN-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)sulfonylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1212 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12848 174.6
[M+Na]+ 345.11042 183.0
[M-H]- 321.11392 176.0
[M+NH4]+ 340.15502 184.0
[M+K]+ 361.08436 176.9
[M+H-H2O]+ 305.11846 165.6
[M+HCOO]- 367.11940 184.4
[M+CH3COO]- 381.13505 183.1
[M+Na-2H]- 343.09587 178.5
[M]+ 322.12065 171.5
[M]- 322.12175 171.5
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

No patent data available for this compound.