CID 6451013

Nsc 109838

Structural Information

Molecular Formula
C21H22N6O2
SMILES
CC1(N=C(N=C(N1C2=CC=CC(=C2)C=C/C=C/C3=CC(=CC=C3)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C21H22N6O2/c1-21(2)25-19(22)24-20(23)26(21)17-11-5-9-15(13-17)7-3-4-8-16-10-6-12-18(14-16)27(28)29/h3-14H,1-2H3,(H4,22,23,24,25)/b7-3?,8-4+
InChIKey
ZZVOXTZBGFEGTL-QDVFFPICSA-N
Compound name
6,6-dimethyl-1-[3-[(3E)-4-(3-nitrophenyl)buta-1,3-dienyl]phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.18042 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.18770 194.7
[M+Na]+ 413.16964 200.9
[M-H]- 389.17314 200.0
[M+NH4]+ 408.21424 202.0
[M+K]+ 429.14358 189.3
[M+H-H2O]+ 373.17768 187.6
[M+HCOO]- 435.17862 214.6
[M+CH3COO]- 449.19427 219.7
[M+Na-2H]- 411.15509 199.7
[M]+ 390.17987 189.7
[M]- 390.18097 189.7
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.