CID 44153259

Brn 5664057

Structural Information

Molecular Formula
C24H28Cl2N6O2
SMILES
CC(=O)NC1=CC=C(C=C1)C2(CC=C(C=C2)/C=N/NC(=O)CN3C=CN=C3)N(CCCl)CCCl
InChI
InChI=1S/C24H28Cl2N6O2/c1-19(33)29-22-4-2-21(3-5-22)24(32(13-10-25)14-11-26)8-6-20(7-9-24)16-28-30-23(34)17-31-15-12-27-18-31/h2-8,12,15-16,18H,9-11,13-14,17H2,1H3,(H,29,33)(H,30,34)/b28-16+
InChIKey
QXMQXQWNXRGWKF-LQKURTRISA-N
Compound name
N-[(E)-[4-(4-acetamidophenyl)-4-[bis(2-chloroethyl)amino]cyclohexa-1,5-dien-1-yl]methylideneamino]-2-imidazol-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.16507 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.17235 218.7
[M+Na]+ 525.15429 222.0
[M-H]- 501.15779 226.7
[M+NH4]+ 520.19889 227.1
[M+K]+ 541.12823 216.1
[M+H-H2O]+ 485.16233 207.5
[M+HCOO]- 547.16327 233.2
[M+CH3COO]- 561.17892 248.8
[M+Na-2H]- 523.13974 219.2
[M]+ 502.16452 223.5
[M]- 502.16562 223.5
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.