CID 4961792

4-chloro-2-(4-methyl-3-nitrophenyl)thieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C13H8ClN3O2S
SMILES
CC1=C(C=C(C=C1)C2=NC3=C(C=CS3)C(=N2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H8ClN3O2S/c1-7-2-3-8(6-10(7)17(18)19)12-15-11(14)9-4-5-20-13(9)16-12/h2-6H,1H3
InChIKey
VFZCVGPCRWMZHC-UHFFFAOYSA-N
Compound name
4-chloro-2-(4-methyl-3-nitrophenyl)thieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.00256 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00984 164.0
[M+Na]+ 327.99178 175.5
[M-H]- 303.99528 170.5
[M+NH4]+ 323.03638 180.0
[M+K]+ 343.96572 165.3
[M+H-H2O]+ 287.99982 161.4
[M+HCOO]- 350.00076 179.2
[M+CH3COO]- 364.01641 195.2
[M+Na-2H]- 325.97723 169.3
[M]+ 305.00201 168.7
[M]- 305.00311 168.7
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.