CID 29980915

Benzamide, n-[3-[(aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2)

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

61
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 194.2
[M+Na]+ 403.22167 196.8
[M-H]- 379.22517 200.9
[M+NH4]+ 398.26627 201.8
[M+K]+ 419.19561 191.8
[M+H-H2O]+ 363.22971 182.5
[M+HCOO]- 425.23065 213.5
[M+CH3COO]- 439.24630 232.9
[M+Na-2H]- 401.20712 193.9
[M]+ 380.23190 187.5
[M]- 380.23300 187.5
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

patents stripe