CID 3038446

Brn 0866896

Structural Information

Molecular Formula
C19H17Cl2N5O3S
SMILES
CC1=NC2=C(C=C(C=C2Cl)Cl)C(=O)N1CC(=O)NNC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H17Cl2N5O3S/c1-10-22-17-14(7-11(20)8-15(17)21)18(28)26(10)9-16(27)24-25-19(30)23-12-3-5-13(29-2)6-4-12/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,30)
InChIKey
ICOFVKYQIAAYCA-UHFFFAOYSA-N
Compound name
1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.0429 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.05018 202.0
[M+Na]+ 488.03212 211.1
[M-H]- 464.03562 207.1
[M+NH4]+ 483.07672 210.4
[M+K]+ 504.00606 203.9
[M+H-H2O]+ 448.04016 194.4
[M+HCOO]- 510.04110 209.3
[M+CH3COO]- 524.05675 236.7
[M+Na-2H]- 486.01757 203.6
[M]+ 465.04235 209.4
[M]- 465.04345 209.4
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.