CID 462593

5-(4-nitrophenyl)sulfanylquinazoline-2,4-diamine

Structural Information

Molecular Formula
C14H11N5O2S
SMILES
C1=CC2=C(C(=C1)SC3=CC=C(C=C3)[N+](=O)[O-])C(=NC(=N2)N)N
InChI
InChI=1S/C14H11N5O2S/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)22-9-6-4-8(5-7-9)19(20)21/h1-7H,(H4,15,16,17,18)
InChIKey
NEWZPONDNWYDGT-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.06335 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07063 162.9
[M+Na]+ 336.05257 170.6
[M-H]- 312.05607 167.5
[M+NH4]+ 331.09717 174.3
[M+K]+ 352.02651 160.1
[M+H-H2O]+ 296.06061 158.2
[M+HCOO]- 358.06155 180.9
[M+CH3COO]- 372.07720 203.4
[M+Na-2H]- 334.03802 170.5
[M]+ 313.06280 160.4
[M]- 313.06390 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.