CID 3065984

1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(4-((4-nitrophenyl)sulfonyl)phenyl)-, hydrochloride, hydrate (1:1:2)

Structural Information

Molecular Formula
C17H18N6O4S
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C17H18N6O4S/c1-17(2)21-15(18)20-16(19)22(17)11-3-7-13(8-4-11)28(26,27)14-9-5-12(6-10-14)23(24)25/h3-10H,1-2H3,(H4,18,19,20,21)
InChIKey
LQEKZXQNNXCFNE-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[4-(4-nitrophenyl)sulfonylphenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.11102 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11830 188.2
[M+Na]+ 425.10024 195.2
[M-H]- 401.10374 193.9
[M+NH4]+ 420.14484 195.0
[M+K]+ 441.07418 185.1
[M+H-H2O]+ 385.10828 182.7
[M+HCOO]- 447.10922 203.0
[M+CH3COO]- 461.12487 217.6
[M+Na-2H]- 423.08569 195.8
[M]+ 402.11047 185.5
[M]- 402.11157 185.5
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.