CID 9820526

219773-55-4

Structural Information

Molecular Formula
C18H14N4O3S
SMILES
CC1=CC(=O)N(C1=O)NC2=NC(=NC3=C2C(=CC=C3)OC)C4=CC=CS4
InChI
InChI=1S/C18H14N4O3S/c1-10-9-14(23)22(18(10)24)21-17-15-11(5-3-6-12(15)25-2)19-16(20-17)13-7-4-8-26-13/h3-9H,1-2H3,(H,19,20,21)
InChIKey
GZGLPBNOIFLLRE-UHFFFAOYSA-N
Compound name
1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

260
Patents

366.07867 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.085946 184.2
[M+Na]+ 389.067888 196.8
[M-H]- 365.071394 193.7
[M+NH4]+ 384.112493 198.2
[M+K]+ 405.041828 190.9
[M+H-H2O]+ 349.075930 176.2
[M+HCOO]- 411.076871 203.3
[M+CH3COO]- 425.092521 196.2
[M+Na-2H]- 387.053336 183.8
[M]+ 366.07812142 191.4
[M]- 366.07921858 191.4
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

patents stripe