CID 13916

Pyrrolnitrin

Structural Information

Molecular Formula
C10H6Cl2N2O2
SMILES
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl
InChI
InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
InChIKey
QJBZDBLBQWFTPZ-UHFFFAOYSA-N
Compound name
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

179
References

12594
Patents

255.98064 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.987916 153.3
[M+Na]+ 278.969858 162.6
[M-H]- 254.973364 156.9
[M+NH4]+ 274.014463 170.3
[M+K]+ 294.943798 152.5
[M+H-H2O]+ 238.977900 152.3
[M+HCOO]- 300.978841 167.9
[M+CH3COO]- 314.994491 183.2
[M+Na-2H]- 276.955306 157.8
[M]+ 255.98009142 153.3
[M]- 255.98118858 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe