CID 135541226

Dtxsid601114171

Structural Information

Molecular Formula
C14H15N5O2S2
SMILES
C=CCNC(=S)NNC(=O)CSC1=NC2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C14H15N5O2S2/c1-2-7-15-13(22)19-18-11(20)8-23-14-16-10-6-4-3-5-9(10)12(21)17-14/h2-6H,1,7-8H2,(H,18,20)(H2,15,19,22)(H,16,17,21)
InChIKey
CLHDWPYHVFMBCG-UHFFFAOYSA-N
Compound name
1-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0667 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07398 172.5
[M+Na]+ 372.05592 178.3
[M-H]- 348.05942 171.8
[M+NH4]+ 367.10052 182.9
[M+K]+ 388.02986 170.1
[M+H-H2O]+ 332.06396 164.7
[M+HCOO]- 394.06490 182.2
[M+CH3COO]- 408.08055 212.5
[M+Na-2H]- 370.04137 176.0
[M]+ 349.06615 172.2
[M]- 349.06725 172.2
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.