CID 119089560

4-chloro-7-nitrothieno[3,2-d]pyrimidine

Structural Information

Molecular Formula
C6H2ClN3O2S
SMILES
C1=C(C2=C(S1)C(=NC=N2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H2ClN3O2S/c7-6-5-4(8-2-9-6)3(1-13-5)10(11)12/h1-2H
InChIKey
PUCRPGNCYRQHEC-UHFFFAOYSA-N
Compound name
4-chloro-7-nitrothieno[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

214.95563 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.96291 136.4
[M+Na]+ 237.94485 148.2
[M-H]- 213.94835 139.7
[M+NH4]+ 232.98945 156.1
[M+K]+ 253.91879 140.2
[M+H-H2O]+ 197.95289 135.5
[M+HCOO]- 259.95383 152.6
[M+CH3COO]- 273.96948 176.2
[M+Na-2H]- 235.93030 144.1
[M]+ 214.95508 140.2
[M]- 214.95618 140.2
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

patents stripe