CID 29980915

581076-67-7

Structural Information

Molecular Formula
C21H28N6O
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)N=C(N)N
InChI
InChI=1S/C21H28N6O/c1-15-3-8-18(13-19(15)25-21(22)23)24-20(28)17-6-4-16(5-7-17)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H4,22,23,25)
InChIKey
AJNIAMJOBVYWFM-UHFFFAOYSA-N
Compound name
N-[3-(diaminomethylideneamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

380.23245 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.23973 194.3
[M+Na]+ 403.22167 203.6
[M+NH4]+ 398.26627 199.6
[M+K]+ 419.19561 197.6
[M-H]- 379.22517 200.6
[M+Na-2H]- 401.20712 200.8
[M]+ 380.23190 196.9
[M]- 380.23300 196.9
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