CID 135537753

100757-11-7

Structural Information

Molecular Formula
C21H20ClN7O6
SMILES
CN1CCN(CC1)CN2C3=C(C=C(C=C3)Cl)C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H20ClN7O6/c1-25-4-6-26(7-5-25)12-27-18-3-2-14(22)10-17(18)19(21(27)31)23-24-20(30)13-8-15(28(32)33)11-16(9-13)29(34)35/h2-3,8-11,31H,4-7,12H2,1H3
InChIKey
OCVVUQFXCLGWAS-UHFFFAOYSA-N
Compound name
N-[5-chloro-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.11636 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.12364 214.2
[M+Na]+ 524.10558 216.4
[M-H]- 500.10908 221.8
[M+NH4]+ 519.15018 217.4
[M+K]+ 540.07952 204.2
[M+H-H2O]+ 484.11362 211.3
[M+HCOO]- 546.11456 229.8
[M+CH3COO]- 560.13021 233.7
[M+Na-2H]- 522.09103 220.4
[M]+ 501.11581 213.0
[M]- 501.11691 213.0
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.