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]+ 265.06413 156.8
[M+Na]+ 287.04607 164.6
[M-H]- 263.04957 155.7
[M+NH4]+ 282.09067 171.1
[M+K]+ 303.02001 159.0
[M+H-H2O]+ 247.05411 150.3
[M+HCOO]- 309.05505 166.8
[M+CH3COO]- 323.07070 190.1
[M+Na-2H]- 285.03152 158.1
[M]+ 264.05630 156.1
[M]- 264.05740 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.