CID 381120

Nsc667382

Structural Information

Molecular Formula
C18H14ClN3
SMILES
CC1=CC=C(C=C1)N2C=C(C(=C2N)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H14ClN3/c1-12-2-8-15(9-3-12)22-11-17(16(10-20)18(22)21)13-4-6-14(19)7-5-13/h2-9,11H,21H2,1H3
InChIKey
YDTIFVONFDASLJ-UHFFFAOYSA-N
Compound name
2-amino-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08762 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09490 178.3
[M+Na]+ 330.07684 191.2
[M-H]- 306.08034 184.7
[M+NH4]+ 325.12144 192.4
[M+K]+ 346.05078 181.3
[M+H-H2O]+ 290.08488 163.4
[M+HCOO]- 352.08582 194.1
[M+CH3COO]- 366.10147 188.4
[M+Na-2H]- 328.06229 178.2
[M]+ 307.08707 174.3
[M]- 307.08817 174.3
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.