CID 3057994

74332-99-3

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
C=CCN1C(C2=CC=CC=C2NC1=S)C(=O)OO
InChI
InChI=1S/C12H12N2O3S/c1-2-7-14-10(11(15)17-16)8-5-3-4-6-9(8)13-12(14)18/h2-6,10,16H,1,7H2,(H,13,18)
InChIKey
FDCZCMHZHVWUCS-UHFFFAOYSA-N
Compound name
3-prop-2-enyl-2-sulfanylidene-1,4-dihydroquinazoline-4-carboperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.05685 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.064126 156.8
[M+Na]+ 287.046068 164.6
[M-H]- 263.049574 155.7
[M+NH4]+ 282.090673 171.1
[M+K]+ 303.020008 159.0
[M+H-H2O]+ 247.054110 150.3
[M+HCOO]- 309.055051 166.8
[M+CH3COO]- 323.070701 190.1
[M+Na-2H]- 285.031516 158.1
[M]+ 264.05630142 156.1
[M]- 264.05739858 156.1
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.