CID 3000816

Nsc691521

Structural Information

Molecular Formula
C14H17N5O2S2
SMILES
CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NNC(=S)NC
InChI
InChI=1S/C14H17N5O2S2/c1-3-19-12(21)9-6-4-5-7-10(9)16-14(19)23-8-11(20)17-18-13(22)15-2/h4-7H,3,8H2,1-2H3,(H,17,20)(H2,15,18,22)
InChIKey
CHUCPMFZDBBVJU-UHFFFAOYSA-N
Compound name
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.08237 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08965 174.5
[M+Na]+ 374.07159 181.3
[M-H]- 350.07509 175.6
[M+NH4]+ 369.11619 186.0
[M+K]+ 390.04553 174.6
[M+H-H2O]+ 334.07963 166.5
[M+HCOO]- 396.08057 185.4
[M+CH3COO]- 410.09622 216.6
[M+Na-2H]- 372.05704 177.6
[M]+ 351.08182 177.1
[M]- 351.08292 177.1
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.