CID 3493952

Nsc691525

Structural Information

Molecular Formula
C19H18N6O4S2
SMILES
CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NNC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H18N6O4S2/c1-2-24-17(27)14-5-3-4-6-15(14)21-19(24)31-11-16(26)22-23-18(30)20-12-7-9-13(10-8-12)25(28)29/h3-10H,2,11H2,1H3,(H,22,26)(H2,20,23,30)
InChIKey
IAKXPOKHOMGJAF-UHFFFAOYSA-N
Compound name
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0831 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09038 193.8
[M+Na]+ 481.07232 197.0
[M-H]- 457.07582 197.2
[M+NH4]+ 476.11692 198.8
[M+K]+ 497.04626 185.4
[M+H-H2O]+ 441.08036 188.2
[M+HCOO]- 503.08130 205.1
[M+CH3COO]- 517.09695 229.0
[M+Na-2H]- 479.05777 200.7
[M]+ 458.08255 193.0
[M]- 458.08365 193.0
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.