CID 461917

Py856

Structural Information

Molecular Formula
C17H18ClN5O2
SMILES
COC1=CC(=C(C=C1)OC)NCC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl
InChI
InChI=1S/C17H18ClN5O2/c1-24-10-4-6-13(25-2)12(7-10)21-8-9-3-5-11-14(15(9)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
InChIKey
KEPKKUKRTDFXHZ-UHFFFAOYSA-N
Compound name
5-chloro-6-[(2,5-dimethoxyanilino)methyl]quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

359.1149 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12218 184.6
[M+Na]+ 382.10412 194.7
[M-H]- 358.10762 189.5
[M+NH4]+ 377.14872 195.8
[M+K]+ 398.07806 188.3
[M+H-H2O]+ 342.11216 175.3
[M+HCOO]- 404.11310 202.5
[M+CH3COO]- 418.12875 223.3
[M+Na-2H]- 380.08957 189.0
[M]+ 359.11435 188.1
[M]- 359.11545 188.1
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