CID 490666

Chembl165955

Structural Information

Molecular Formula
C18H21N5O3
SMILES
COC1=CC(=CC(=C1OC)OC)NCC2=C3C(=CC=C2)N=C(N=C3N)N
InChI
InChI=1S/C18H21N5O3/c1-24-13-7-11(8-14(25-2)16(13)26-3)21-9-10-5-4-6-12-15(10)17(19)23-18(20)22-12/h4-8,21H,9H2,1-3H3,(H4,19,20,22,23)
InChIKey
ZHZUQOGDOGCEEG-UHFFFAOYSA-N
Compound name
5-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

355.16443 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17171 185.0
[M+Na]+ 378.15365 193.6
[M-H]- 354.15715 190.0
[M+NH4]+ 373.19825 195.4
[M+K]+ 394.12759 189.3
[M+H-H2O]+ 338.16169 174.5
[M+HCOO]- 400.16263 207.3
[M+CH3COO]- 414.17828 225.1
[M+Na-2H]- 376.13910 189.6
[M]+ 355.16388 187.9
[M]- 355.16498 187.9
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

patents stripe