CID 3076026

Quinazoline, 4-(ethylthio)-2-(4-methyl-1-piperazinyl)-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C15H20N4S
SMILES
CCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C
InChI
InChI=1S/C15H20N4S/c1-3-20-14-12-6-4-5-7-13(12)16-15(17-14)19-10-8-18(2)9-11-19/h4-7H,3,8-11H2,1-2H3
InChIKey
XFTLMEVLDXYVQG-UHFFFAOYSA-N
Compound name
4-ethylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.14087 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.148146 167.6
[M+Na]+ 311.130088 175.6
[M-H]- 287.133594 169.0
[M+NH4]+ 306.174693 179.5
[M+K]+ 327.104028 169.5
[M+H-H2O]+ 271.138130 157.5
[M+HCOO]- 333.139071 176.9
[M+CH3COO]- 347.154721 176.8
[M+Na-2H]- 309.115536 170.1
[M]+ 288.14032142 166.9
[M]- 288.14141858 166.9
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

patents stripe